chempirical

Aristolochic acid ii

C16H9NO6CAS 475-80-9311.25 g/mol

Open in Covalent MOL file
OHON+OO−OO
AcetalCarboxylic acidEtherNitro

Properties

Molecular formula
C16H9NO6
Molar mass
311.25 g/mol
Exact mass
311.0430 Da
Melting point
269–271 °C (decomposes)
logP
3.33Crippen estimate
Polar surface area
98.9 Ų
H-bond donors / acceptors
1 / 5
Rotatable bonds
2

Identifiers

CAS number
475-80-9
SMILES
O=C(O)c1cc2c(c3c1c([N+](=O)[O-])cc1ccccc13)OCO2
InChIKey
MEEXETVZNQYRSP-UHFFFAOYSA-N
InChI
InChI=1S/C16H9NO6/c18-16(19)10-6-12-15(23-7-22-12)14-9-4-2-1-3-8(9)5-11(13(10)14)17(20)21/h1-6H,7H2,(H,18,19)

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Type any one amount. The others follow from the molar mass.

Names and synonyms

4 names
  • Phenanthro[3,4-d]-1,3-dioxole-5-carboxylic acid, 6-nitro-
  • 6-Nitrophenanthro[3,4-d]-1,3-dioxole-5-carboxylic acid
  • 3,4-(Methylenedioxy)-10-nitrophenanthrene-1-carboxylic acid
  • Aristolochic acid B

Work with Aristolochic acid ii

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Aristolochic acid313-67-772 % similar 2-Nitrobenzoic acid552-16-945 % similar 4,5-Dimethoxy-2-nitrobenzoic acid4998-07-643 % similar 2,5-Dinitrobenzoic acid610-28-640 % similar Nitroterephthalic acid610-29-740 % similar 2,4-Dinitrobenzoic acid610-30-040 % similar 4-Fluoro-2-nitrobenzoic acid394-01-440 % similar 2-Chloro-3-nitrobenzoic acid3970-35-240 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook