(6-Nitro-1,3-benzodioxol-5-yl)acetic acid
Basic information
- CAS
40118-17-0- Standard SMILES
O=C(O)Cc1cc2c(cc1[N+](=O)[O-])OCO2- InChIKey
ZHTQCIXLJCGBSL-UHFFFAOYSA-N- Molecular formula
- C9H7NO6
- Average molar mass
- 225.15 g/mol
- Monoisotopic mass
- 225.02733694
Names & identifiers
- Preferred name
- (6-Nitro-1,3-benzodioxol-5-yl)acetic acid
- IUPAC
- 2-(6-nitro-1,3-benzodioxol-5-yl)acetic acid
Names & synonyms
(6-nitro-1,3-benzodioxol-5-yl)acetic acid40118-17-02-(6-nitro-1,3-benzodioxol-5-yl)acetic acidNSC1022691,3-Benzodioxole-5-aceticacid, 6-nitro-NCIOpen2_007026SCHEMBL121810DTXSID20295476NSC-102269DS-008301(6-NITRO-2H-1,3-BENZODIOXOL-5-YL)ACETIC ACID
Database identifiers
- CAS
40118-17-0- PubChem CID
- 265773
- DTXSID
DTXSID20295476
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 102 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 2
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 301
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Compound notes
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