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

C9H6ClNO3 — CID 131010824

IUPAC3-(chloromethyl)-2-cyano-4-hydroxybenzoic acid
SMILESN#Cc1c(C(=O)O)ccc(O)c1CCl
InChIInChI=1S/C9H6ClNO3/c10-3-6-7(4-11)5(9(13)14)1-2-8(6)12/h1-2,12H,3H2,(H,13,14)
InChIKeyUOTRKJKOVFCSMT-UHFFFAOYSA-N
MW211.60 g/mol
LogP1.70
Rot. Bonds2

About 3-(chloromethyl)-2-cyano-4-hydroxybenzoic acid

3-(chloromethyl)-2-cyano-4-hydroxybenzoic acid (PubChem CID 131010824) has the molecular formula C9H6ClNO3 and a molecular weight of 211.60 g/mol. Its IUPAC name is 3-(chloromethyl)-2-cyano-4-hydroxybenzoic acid.

Molecular Properties

Compound Name3-(chloromethyl)-2-cyano-4-hydroxybenzoic acid
PubChem CID131010824
Molecular FormulaC9H6ClNO3
Molecular Weight211.60 g/mol
Exact Mass211.00
IUPAC Name3-(chloromethyl)-2-cyano-4-hydroxybenzoic acid
SMILESN#Cc1c(C(=O)O)ccc(O)c1CCl
InChIInChI=1S/C9H6ClNO3/c10-3-6-7(4-11)5(9(13)14)1-2-8(6)12/h1-2,12H,3H2,(H,13,14)
InChIKeyUOTRKJKOVFCSMT-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

ethyl 3-(chloromethyl)-2-cyano-4-hydroxybenzoate
CID 131459558
3-(chloromethyl)-2-cyano-4-(difluoromethyl)benzoic acid
CID 131378688
4-chloro-2-cyano-3-(hydroxymethyl)benzoic acid
CID 118850917
4-(chloromethyl)-2-cyano-3-methylbenzoic acid
CID 130848817
2-[3-(chloromethyl)-2-cyano-6-hydroxyphenyl]acetic acid
CID 131262539
2-(chloromethyl)-3-cyano-4-methoxybenzoic acid
CID 131608616
methyl 2-(chloromethyl)-3-cyano-4-hydroxybenzoate
CID 131458671
2-cyano-4-ethyl-3-hydroxybenzoic acid
CID 131073078
2-cyano-4-ethyl-3-(hydroxymethyl)benzoic acid
CID 131315299
2-(chloromethyl)-4-cyano-3-ethylbenzoic acid
CID 131604240
methyl 2-cyano-4-hydroxy-3-(hydroxymethyl)benzoate
CID 131531959
4-(chloromethyl)-2-cyano-3-(trifluoromethoxy)benzoic acid
CID 134628031

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-2-cyano-4-hydroxybenzoic acid?
The IUPAC name of 3-(chloromethyl)-2-cyano-4-hydroxybenzoic acid (CID 131010824) is 3-(chloromethyl)-2-cyano-4-hydroxybenzoic acid.
What is the SMILES notation for 3-(chloromethyl)-2-cyano-4-hydroxybenzoic acid?
The canonical SMILES for 3-(chloromethyl)-2-cyano-4-hydroxybenzoic acid is N#Cc1c(C(=O)O)ccc(O)c1CCl.
What is the InChIKey of 3-(chloromethyl)-2-cyano-4-hydroxybenzoic acid?
The InChIKey is UOTRKJKOVFCSMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClNO3/c10-3-6-7(4-11)5(9(13)14)1-2-8(6)12/h1-2,12H,3H2,(H,13,14).
What are the key properties of 3-(chloromethyl)-2-cyano-4-hydroxybenzoic acid?
3-(chloromethyl)-2-cyano-4-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 3-(chloromethyl)-2-cyano-4-hydroxybenzoic acid is sourced from PubChem (CID 131010824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).