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76143-33-4 molecular structure
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5-(methoxycarbonyl)-2-nitrobenzoic acid

ChemBase ID: 294315
Molecular Formular: C9H7NO6
Molecular Mass: 225.15498
Monoisotopic Mass: 225.02733695
SMILES and InChIs

SMILES:
COC(=O)c1cc(C(=O)O)c(cc1)[N+](=O)[O-]
Canonical SMILES:
COC(=O)c1ccc(c(c1)C(=O)O)[N+](=O)[O-]
InChI:
InChI=1S/C9H7NO6/c1-16-9(13)5-2-3-7(10(14)15)6(4-5)8(11)12/h2-4H,1H3,(H,11,12)
InChIKey:
MJSJVFTZSILELE-UHFFFAOYSA-N

Cite this record

CBID:294315 http://www.chembase.cn/molecule-294315.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(methoxycarbonyl)-2-nitrobenzoic acid
IUPAC Traditional name
5-(methoxycarbonyl)-2-nitrobenzoic acid
Synonyms
5-(Methoxycarbonyl)-2-nitrobenzoic acid
CAS Number
76143-33-4
PubChem SID
180679846
PubChem CID
14938098

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD77655 Please log in.
Data Source Data ID
PubChem 14938098 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.4145786  H Acceptors
H Donor LogD (pH = 5.5) -1.8486823 
LogD (pH = 7.4) -1.9536608  Log P 1.5742899 
Molar Refractivity 51.66 cm3 Polarizability 19.193045 Å3
Polar Surface Area 106.74 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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