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

C9H6ClNO3 — CID 118850917

IUPAC4-chloro-2-cyano-3-(hydroxymethyl)benzoic acid
SMILESN#Cc1c(C(=O)O)ccc(Cl)c1CO
InChIInChI=1S/C9H6ClNO3/c10-8-2-1-5(9(13)14)6(3-11)7(8)4-12/h1-2,12H,4H2,(H,13,14)
InChIKeyVMSZCAGCWBXJNX-UHFFFAOYSA-N
MW211.60 g/mol
LogP1.40
Rot. Bonds2

About 4-chloro-2-cyano-3-(hydroxymethyl)benzoic acid

4-chloro-2-cyano-3-(hydroxymethyl)benzoic acid (PubChem CID 118850917) has the molecular formula C9H6ClNO3 and a molecular weight of 211.60 g/mol. Its IUPAC name is 4-chloro-2-cyano-3-(hydroxymethyl)benzoic acid.

Molecular Properties

Compound Name4-chloro-2-cyano-3-(hydroxymethyl)benzoic acid
PubChem CID118850917
Molecular FormulaC9H6ClNO3
Molecular Weight211.60 g/mol
Exact Mass211.00
IUPAC Name4-chloro-2-cyano-3-(hydroxymethyl)benzoic acid
SMILESN#Cc1c(C(=O)O)ccc(Cl)c1CO
InChIInChI=1S/C9H6ClNO3/c10-8-2-1-5(9(13)14)6(3-11)7(8)4-12/h1-2,12H,4H2,(H,13,14)
InChIKeyVMSZCAGCWBXJNX-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

2-cyano-4-ethyl-3-(hydroxymethyl)benzoic acid
CID 131315299
3-cyano-2-(hydroxymethyl)-4-methylbenzoic acid
CID 131168125
3-(chloromethyl)-2-cyano-4-hydroxybenzoic acid
CID 131010824
4-chloro-2-cyano-3-(trifluoromethyl)benzoic acid
CID 118845235
3-(chloromethyl)-2-cyano-4-(difluoromethyl)benzoic acid
CID 131378688
4-(chloromethyl)-2-cyano-3-methylbenzoic acid
CID 130848817
2-cyano-4-ethyl-3-hydroxybenzoic acid
CID 131073078
3,4-dibromo-2-cyanobenzoic acid
CID 119012767
methyl 2-cyano-4-hydroxy-3-(hydroxymethyl)benzoate
CID 131531959
3-chloro-2-cyano-6-ethylbenzoic acid
CID 130775405
4-bromo-3-cyano-2-ethylbenzoic acid
CID 118849833
3-chloro-6-(chloromethyl)-2-cyanobenzoic acid
CID 130848171

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-cyano-3-(hydroxymethyl)benzoic acid?
The IUPAC name of 4-chloro-2-cyano-3-(hydroxymethyl)benzoic acid (CID 118850917) is 4-chloro-2-cyano-3-(hydroxymethyl)benzoic acid.
What is the SMILES notation for 4-chloro-2-cyano-3-(hydroxymethyl)benzoic acid?
The canonical SMILES for 4-chloro-2-cyano-3-(hydroxymethyl)benzoic acid is N#Cc1c(C(=O)O)ccc(Cl)c1CO.
What is the InChIKey of 4-chloro-2-cyano-3-(hydroxymethyl)benzoic acid?
The InChIKey is VMSZCAGCWBXJNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClNO3/c10-8-2-1-5(9(13)14)6(3-11)7(8)4-12/h1-2,12H,4H2,(H,13,14).
What are the key properties of 4-chloro-2-cyano-3-(hydroxymethyl)benzoic acid?
4-chloro-2-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 4-chloro-2-cyano-3-(hydroxymethyl)benzoic acid is sourced from PubChem (CID 118850917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).