(2-Nitro-1-benzothiophen-3-yl)acetic acid
Basic information
- CAS
5453-74-7- Standard SMILES
O=C(O)Cc1c([N+](=O)[O-])sc2ccccc12- InChIKey
LPGVIKVTBPUNRD-UHFFFAOYSA-N- Molecular formula
- C10H7NO4S
- Average molar mass
- 237.23 g/mol
- Monoisotopic mass
- 237.00957888
Names & identifiers
- Preferred name
- (2-Nitro-1-benzothiophen-3-yl)acetic acid
- IUPAC
- 2-(2-nitro-1-benzothiophen-3-yl)acetic acid
Names & synonyms
5453-74-7(2-nitro-1-benzothiophen-3-yl)acetic acid2-(2-nitro-1-benzothiophen-3-yl)acetic acidNSC18873DTXSID30280833NSC-18873
Database identifiers
- CAS
5453-74-7- PubChem CID
- 227329
- DTXSID
DTXSID30280833
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 111 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 304
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Compound notes
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