4-(chloromethyl)-2-cyano-6-hydroxybenzoic acid

C9H6ClNO3 — CID 131137962

IUPAC4-(chloromethyl)-2-cyano-6-hydroxybenzoic acid
SMILESN#Cc1cc(CCl)cc(O)c1C(=O)O
InChIInChI=1S/C9H6ClNO3/c10-3-5-1-6(4-11)8(9(13)14)7(12)2-5/h1-2,12H,3H2,(H,13,14)
InChIKeySOFYHBGNQAPGDH-UHFFFAOYSA-N
MW211.60 g/mol
LogP1.70
Rot. Bonds2

About 4-(chloromethyl)-2-cyano-6-hydroxybenzoic acid

4-(chloromethyl)-2-cyano-6-hydroxybenzoic acid (PubChem CID 131137962) has the molecular formula C9H6ClNO3 and a molecular weight of 211.60 g/mol. Its IUPAC name is 4-(chloromethyl)-2-cyano-6-hydroxybenzoic acid.

Molecular Properties

Compound Name4-(chloromethyl)-2-cyano-6-hydroxybenzoic acid
PubChem CID131137962
Molecular FormulaC9H6ClNO3
Molecular Weight211.60 g/mol
Exact Mass211.00
IUPAC Name4-(chloromethyl)-2-cyano-6-hydroxybenzoic acid
SMILESN#Cc1cc(CCl)cc(O)c1C(=O)O
InChIInChI=1S/C9H6ClNO3/c10-3-5-1-6(4-11)8(9(13)14)7(12)2-5/h1-2,12H,3H2,(H,13,14)
InChIKeySOFYHBGNQAPGDH-UHFFFAOYSA-N
XLogP1.70
TPSA81.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.60
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-(aminomethyl)-2-cyano-6-hydroxybenzoic acid
CID 118844827
5-(chloromethyl)-3-cyano-2-fluorobenzoic acid
CID 131143725
2-(chloromethyl)-6-cyano-4-fluorobenzoic acid
CID 131051901
methyl 2-chloro-4-(chloromethyl)-6-cyanobenzoate
CID 131265774
methyl 4-(chloromethyl)-2-cyano-6-methoxybenzoate
CID 131373851
ethyl 2-bromo-4-(chloromethyl)-6-cyanobenzoate
CID 131281418
2-cyano-4-ethyl-6-(hydroxymethyl)benzoic acid
CID 131315287
6-(chloromethyl)-4-cyano-2-(difluoromethyl)pyridine-3-carboxylic acid
CID 130079169
2-cyano-6-ethyl-4-sulfanylbenzoic acid
CID 131010847
4-(aminomethyl)-2-cyano-6-nitrobenzoic acid
CID 134651927
3-(chloromethyl)-6-cyano-2-sulfanylbenzoic acid
CID 130981743
3-bromo-5-(chloromethyl)-2-cyanobenzoic acid
CID 130849264

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-2-cyano-6-hydroxybenzoic acid?
The IUPAC name of 4-(chloromethyl)-2-cyano-6-hydroxybenzoic acid (CID 131137962) is 4-(chloromethyl)-2-cyano-6-hydroxybenzoic acid.
What is the SMILES notation for 4-(chloromethyl)-2-cyano-6-hydroxybenzoic acid?
The canonical SMILES for 4-(chloromethyl)-2-cyano-6-hydroxybenzoic acid is N#Cc1cc(CCl)cc(O)c1C(=O)O.
What is the InChIKey of 4-(chloromethyl)-2-cyano-6-hydroxybenzoic acid?
The InChIKey is SOFYHBGNQAPGDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClNO3/c10-3-5-1-6(4-11)8(9(13)14)7(12)2-5/h1-2,12H,3H2,(H,13,14).
What are the key properties of 4-(chloromethyl)-2-cyano-6-hydroxybenzoic acid?
4-(chloromethyl)-2-cyano-6-hydroxybenzoic acid has a molecular weight of 211.60 g/mol, XLogP of 1.70, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-cyano-6-hydroxybenzoic acid is sourced from PubChem (CID 131137962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).