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7,7-dimethyl-1,2,5,6,7,8-hexahydroquinoline-2,5-dione
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ChemBase ID:
60770
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Molecular Formular:
C11H13NO2
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Molecular Mass:
191.22642
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Monoisotopic Mass:
191.09462866
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SMILES and InChIs
SMILES:
c12c(C(=O)CC(C2)(C)C)ccc(=O)[nH]1
Canonical SMILES:
O=C1CC(C)(C)Cc2c1ccc(=O)[nH]2
InChI:
InChI=1S/C11H13NO2/c1-11(2)5-8-7(9(13)6-11)3-4-10(14)12-8/h3-4H,5-6H2,1-2H3,(H,12,14)
InChIKey:
SSJBKGDLBXMVBQ-UHFFFAOYSA-N
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Cite this record
CBID:60770 http://www.chembase.cn/molecule-60770.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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7,7-dimethyl-1,2,5,6,7,8-hexahydroquinoline-2,5-dione
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IUPAC Traditional name
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7,7-dimethyl-6,8-dihydro-1H-quinoline-2,5-dione
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Synonyms
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7,7-dimethyl-7,8-dihydro-2,5(1H,6H)-quinolinedione
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7,7-Dimethyl-7,8-dihydroquinoline-2,5(1H,6H)-dione
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CAS Number
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MDL Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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10.951326
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H Acceptors
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2
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H Donor
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1
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LogD (pH = 5.5)
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0.88544255
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LogD (pH = 7.4)
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0.8853358
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Log P
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0.88544387
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Molar Refractivity
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55.1861 cm3
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Polarizability
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20.335842 Å3
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Polar Surface Area
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46.17 Å2
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Rotatable Bonds
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0
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Lipinski's Rule of Five
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true
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PATENTS
PATENTS
PubChem Patent
Google Patent