2-chloro-5-cyano-3-(hydroxymethyl)benzoic acid

C9H6ClNO3 — CID 118991540

IUPAC2-chloro-5-cyano-3-(hydroxymethyl)benzoic acid
SMILESN#Cc1cc(CO)c(Cl)c(C(=O)O)c1
InChIInChI=1S/C9H6ClNO3/c10-8-6(4-12)1-5(3-11)2-7(8)9(13)14/h1-2,12H,4H2,(H,13,14)
InChIKeyADOGFTKDWLAABH-UHFFFAOYSA-N
MW211.60 g/mol
LogP1.40
Rot. Bonds2

About 2-chloro-5-cyano-3-(hydroxymethyl)benzoic acid

2-chloro-5-cyano-3-(hydroxymethyl)benzoic acid (PubChem CID 118991540) has the molecular formula C9H6ClNO3 and a molecular weight of 211.60 g/mol. Its IUPAC name is 2-chloro-5-cyano-3-(hydroxymethyl)benzoic acid.

Molecular Properties

Compound Name2-chloro-5-cyano-3-(hydroxymethyl)benzoic acid
PubChem CID118991540
Molecular FormulaC9H6ClNO3
Molecular Weight211.60 g/mol
Exact Mass211.00
IUPAC Name2-chloro-5-cyano-3-(hydroxymethyl)benzoic acid
SMILESN#Cc1cc(CO)c(Cl)c(C(=O)O)c1
InChIInChI=1S/C9H6ClNO3/c10-8-6(4-12)1-5(3-11)2-7(8)9(13)14/h1-2,12H,4H2,(H,13,14)
InChIKeyADOGFTKDWLAABH-UHFFFAOYSA-N
XLogP1.40
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 ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-cyano-3-ethyl-2-formylbenzoic acid
CID 134615326
ethyl 2-bromo-5-cyano-3-(hydroxymethyl)benzoate
CID 134650580
2-chloro-5-cyanopyridine-3-carboxylic acid
CID 55219588
methyl 2-(2-chloro-5-cyano-3-methylphenyl)acetate
CID 171029913
2-cyano-4-(hydroxymethyl)-5-methylbenzoic acid
CID 131214022
5-cyano-2-fluoro-3-methylbenzoic acid
CID 131072266
ethyl 5-cyano-3-(hydroxymethyl)-2-methoxybenzoate
CID 134642801
ethyl 2-(2-chloro-5-cyano-3-methylphenyl)acetate
CID 134653257
2-(2-chloro-4-cyano-6-methylphenyl)acetic acid
CID 119008534
2-(2-carboxyethyl)-5-cyanobenzoic acid
CID 91883361
methyl 5-cyano-3-(hydroxymethyl)-2-nitrobenzoate
CID 134647579
5-cyano-2-formylbenzoic acid
CID 130827836

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-cyano-3-(hydroxymethyl)benzoic acid?
The IUPAC name of 2-chloro-5-cyano-3-(hydroxymethyl)benzoic acid (CID 118991540) is 2-chloro-5-cyano-3-(hydroxymethyl)benzoic acid.
What is the SMILES notation for 2-chloro-5-cyano-3-(hydroxymethyl)benzoic acid?
The canonical SMILES for 2-chloro-5-cyano-3-(hydroxymethyl)benzoic acid is N#Cc1cc(CO)c(Cl)c(C(=O)O)c1.
What is the InChIKey of 2-chloro-5-cyano-3-(hydroxymethyl)benzoic acid?
The InChIKey is ADOGFTKDWLAABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClNO3/c10-8-6(4-12)1-5(3-11)2-7(8)9(13)14/h1-2,12H,4H2,(H,13,14).
What are the key properties of 2-chloro-5-cyano-3-(hydroxymethyl)benzoic acid?
2-chloro-5-cyano-3-(hydroxymethyl)benzoic acid has a molecular weight of 211.60 g/mol, XLogP of 1.40, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-cyano-3-(hydroxymethyl)benzoic acid is sourced from PubChem (CID 118991540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).