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1047652-16-3 molecular structure
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5-amino-6-(dimethylamino)-1,3-dimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one

ChemBase ID: 18292
Molecular Formular: C11H16N4O
Molecular Mass: 220.27094
Monoisotopic Mass: 220.13241115
SMILES and InChIs

SMILES:
c1(=O)n(c2c(n1C)cc(c(c2)N)N(C)C)C
Canonical SMILES:
CN(c1cc2c(cc1N)n(c(=O)n2C)C)C
InChI:
InChI=1S/C11H16N4O/c1-13(2)8-6-10-9(5-7(8)12)14(3)11(16)15(10)4/h5-6H,12H2,1-4H3
InChIKey:
OUKLITHWMNPWMM-UHFFFAOYSA-N

Cite this record

CBID:18292 http://www.chembase.cn/molecule-18292.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-amino-6-(dimethylamino)-1,3-dimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one
IUPAC Traditional name
5-amino-6-(dimethylamino)-1,3-dimethyl-1,3-benzodiazol-2-one
Synonyms
5-Amino-6-dimethylamino-1,3-dimethyl-1,3-dihydro-benzoimidazol-2-one
5-amino-6-(dimethylamino)-1,3-dimethyl-1,3-dihydro-2H-benzimidazol-2-one
CAS Number
1047652-16-3
MDL Number
MFCD07403453
PubChem SID
160981599
PubChem CID
6500465

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 6500465 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.51048034  LogD (pH = 7.4) 0.51447487 
Log P 0.51452607  Molar Refractivity 65.3556 cm3
Polarizability 23.410212 Å3 Polar Surface Area 52.81 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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