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384364-07-2 molecular structure
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2-methyl-4-oxo-1,4-dihydroquinoline-8-carboxylic acid

ChemBase ID: 31054
Molecular Formular: C11H9NO3
Molecular Mass: 203.19406
Monoisotopic Mass: 203.05824315
SMILES and InChIs

SMILES:
c12c(C(=O)O)cccc1c(=O)cc([nH]2)C
Canonical SMILES:
OC(=O)c1cccc2c1[nH]c(C)cc2=O
InChI:
InChI=1S/C11H9NO3/c1-6-5-9(13)7-3-2-4-8(11(14)15)10(7)12-6/h2-5H,1H3,(H,12,13)(H,14,15)
InChIKey:
XLMDCSSVRUUIGW-UHFFFAOYSA-N

Cite this record

CBID:31054 http://www.chembase.cn/molecule-31054.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methyl-4-oxo-1,4-dihydroquinoline-8-carboxylic acid
IUPAC Traditional name
2-methyl-4-oxo-1H-quinoline-8-carboxylic acid
Synonyms
2-Methyl-4-oxo-1,4-dihydro-quinoline-8-carboxylic acid
2-methyl-4-oxo-1,4-dihydroquinoline-8-carboxylic acid
CAS Number
384364-07-2
MDL Number
MFCD03808172
MFCD03266238
PubChem SID
160994361
PubChem CID
905570

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 905570 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5567992  H Acceptors
H Donor LogD (pH = 5.5) -0.12742151 
LogD (pH = 7.4) -1.5480855  Log P 1.8095856 
Molar Refractivity 58.094 cm3 Polarizability 20.265007 Å3
Polar Surface Area 66.4 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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