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545394-98-7 molecular structure
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methyl 7-nitro-2-oxo-1,2,3,4-tetrahydroquinoline-3-carboxylate

ChemBase ID: 804782
Molecular Formular: C11H10N2O5
Molecular Mass: 250.2075
Monoisotopic Mass: 250.05897143
SMILES and InChIs

SMILES:
c1(cc2c(cc1)CC(C(=O)N2)C(=O)OC)[N+](=O)[O-]
Canonical SMILES:
COC(=O)C1Cc2ccc(cc2NC1=O)[N+](=O)[O-]
InChI:
InChI=1S/C11H10N2O5/c1-18-11(15)8-4-6-2-3-7(13(16)17)5-9(6)12-10(8)14/h2-3,5,8H,4H2,1H3,(H,12,14)
InChIKey:
QDDCSOGWKDGHKK-UHFFFAOYSA-N

Cite this record

CBID:804782 http://www.chembase.cn/molecule-804782.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 7-nitro-2-oxo-1,2,3,4-tetrahydroquinoline-3-carboxylate
IUPAC Traditional name
methyl 7-nitro-2-oxo-3,4-dihydro-1H-quinoline-3-carboxylate
Synonyms
METHYL 1,2,3,4-TETRAHYDRO-7-NITRO-2-OXOQUINOLINE-3-CARBOXYLATE
CAS Number
545394-98-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O21950 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O21950 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.446055  H Acceptors
H Donor LogD (pH = 5.5) 1.3371274 
LogD (pH = 7.4) 1.3333405  Log P 1.337176 
Molar Refractivity 61.5672 cm3 Polarizability 22.786657 Å3
Polar Surface Area 98.54 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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