3-Chloro-2-cyanomethyl-4,5-dimethoxy-benzoic acid
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Basic information
- Standard SMILES
COc1cc(C(=O)O)c(CC#N)c(Cl)c1OC- InChIKey
KKDVDCPOVGAPFB-UHFFFAOYSA-N- Molecular formula
- C11H10ClNO4
- Average molar mass
- 255.65 g/mol
Names & identifiers
- Preferred name
- 3-Chloro-2-cyanomethyl-4,5-dimethoxy-benzoic acid
- IUPAC
- 3-chloro-2-(cyanomethyl)-4,5-dimethoxybenzoic acid
Names & synonyms
SCHEMBL4206220KKDVDCPOVGAPFB-UHFFFAOYSA-N3-Chloro-2-cyanomethyl-4,5-dimethoxy-benzoic acid
Database identifiers
- PubChem CID
- 57799603
Properties
Computed structural propertiesFilling in
- XLogP
- 1.7
- Topological polar surface area
- 79.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 327
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Related reactions
2 records
Compound notes
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