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205985-96-2 molecular structure
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4-(1,3-dioxopropan-2-yl)-3-nitrobenzoic acid

ChemBase ID: 10197
Molecular Formular: C10H7NO6
Molecular Mass: 237.16568
Monoisotopic Mass: 237.02733695
SMILES and InChIs

SMILES:
c1c(cc(c(c1)C(C=O)C=O)[N+](=O)[O-])C(=O)O
Canonical SMILES:
O=CC(c1ccc(cc1[N+](=O)[O-])C(=O)O)C=O
InChI:
InChI=1S/C10H7NO6/c12-4-7(5-13)8-2-1-6(10(14)15)3-9(8)11(16)17/h1-5,7H,(H,14,15)
InChIKey:
VFPWGRRTVZRIRQ-UHFFFAOYSA-N

Cite this record

CBID:10197 http://www.chembase.cn/molecule-10197.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(1,3-dioxopropan-2-yl)-3-nitrobenzoic acid
IUPAC Traditional name
4-(1,3-dioxopropan-2-yl)-3-nitrobenzoic acid
Synonyms
2-(4-Hydroxycarbonyl-2-nitrophenyl)-malondialdehyde
2-(4-Carboxy-2-nitrophenyl)malondialdehyde
CAS Number
205985-96-2
MDL Number
MFCD00216499
PubChem SID
160973504
PubChem CID
2736541

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2736541 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -1.5103259  H Acceptors
H Donor LogD (pH = 5.5) -3.109607 
LogD (pH = 7.4) -4.84004  Log P 0.62600756 
Molar Refractivity 56.3874 cm3 Polarizability 20.421654 Å3
Polar Surface Area 117.26 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
199-201°C(dec) expand Show data source
199-201(dec.)°C expand Show data source
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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