Basic information
- Standard SMILES
Cc1c(Br)cc(C(=O)O)c(C)c1[N+](=O)[O-]- InChIKey
PRNICGWPQFGAAH-UHFFFAOYSA-N- Molecular formula
- C9H8BrNO4
- Average molar mass
- 274.07 g/mol
- Monoisotopic mass
- 272.96367
Names & identifiers
- Preferred name
- Methyl 5-bromo-2-methyl-3-nitrobenzoic acid
- IUPAC
- 5-bromo-2,4-dimethyl-3-nitrobenzoic acid
Names & synonyms
SCHEMBL3948593PRNICGWPQFGAAH-UHFFFAOYSA-N5-bromo-2,4-dimethyl-3-nitrobenzoic acidmethyl 5-bromo-2-methyl-3-nitrobenzoic acid
Database identifiers
- PubChem CID
- 86623945
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 83.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 278
Related reactions
2 records
Compound notes
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