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

C10H8ClNO2 — CID 130848817

IUPAC4-(chloromethyl)-2-cyano-3-methylbenzoic acid
SMILESCc1c(CCl)ccc(C(=O)O)c1C#N
InChIInChI=1S/C10H8ClNO2/c1-6-7(4-11)2-3-8(10(13)14)9(6)5-12/h2-3H,4H2,1H3,(H,13,14)
InChIKeyUXKRBYJEJZPHOJ-UHFFFAOYSA-N
MW209.63 g/mol
LogP2.30
Rot. Bonds2

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

4-(chloromethyl)-2-cyano-3-methylbenzoic acid (PubChem CID 130848817) has the molecular formula C10H8ClNO2 and a molecular weight of 209.63 g/mol. Its IUPAC name is 4-(chloromethyl)-2-cyano-3-methylbenzoic acid.

Molecular Properties

Compound Name4-(chloromethyl)-2-cyano-3-methylbenzoic acid
PubChem CID130848817
Molecular FormulaC10H8ClNO2
Molecular Weight209.63 g/mol
Exact Mass209.02
IUPAC Name4-(chloromethyl)-2-cyano-3-methylbenzoic acid
SMILESCc1c(CCl)ccc(C(=O)O)c1C#N
InChIInChI=1S/C10H8ClNO2/c1-6-7(4-11)2-3-8(10(13)14)9(6)5-12/h2-3H,4H2,1H3,(H,13,14)
InChIKeyUXKRBYJEJZPHOJ-UHFFFAOYSA-N
XLogP2.30
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.63
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-cyano-4-ethyl-3-hydroxybenzoic acid
CID 131073078
methyl 4-(chloromethyl)-3-cyano-2-methylbenzoate
CID 131525230
4-(chloromethyl)-2-cyano-3-(trifluoromethoxy)benzoic acid
CID 134628031
4-(chloromethyl)-3-fluoro-2-methylbenzoic acid
CID 165441855
3-(chloromethyl)-2-cyano-4-hydroxybenzoic acid
CID 131010824
2-cyano-4-ethyl-3-(hydroxymethyl)benzoic acid
CID 131315299
2-[6-(chloromethyl)-2-cyano-3-methylphenyl]acetic acid
CID 131521523
2-[3-(chloromethyl)-2-cyano-6-methylphenyl]acetic acid
CID 131589818
3-(chloromethyl)-2-cyano-6-sulfanylbenzoic acid
CID 130775278
3-chloro-6-(chloromethyl)-2-cyanobenzoic acid
CID 130848171
2-(chloromethyl)-3-cyano-4-methoxybenzoic acid
CID 131608616
3-(chloromethyl)-2-cyano-4-(difluoromethyl)benzoic acid
CID 131378688

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-2-cyano-3-methylbenzoic acid?
The IUPAC name of 4-(chloromethyl)-2-cyano-3-methylbenzoic acid (CID 130848817) is 4-(chloromethyl)-2-cyano-3-methylbenzoic acid.
What is the SMILES notation for 4-(chloromethyl)-2-cyano-3-methylbenzoic acid?
The canonical SMILES for 4-(chloromethyl)-2-cyano-3-methylbenzoic acid is Cc1c(CCl)ccc(C(=O)O)c1C#N.
What is the InChIKey of 4-(chloromethyl)-2-cyano-3-methylbenzoic acid?
The InChIKey is UXKRBYJEJZPHOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO2/c1-6-7(4-11)2-3-8(10(13)14)9(6)5-12/h2-3H,4H2,1H3,(H,13,14).
What are the key properties of 4-(chloromethyl)-2-cyano-3-methylbenzoic acid?
4-(chloromethyl)-2-cyano-3-methylbenzoic acid has a molecular weight of 209.63 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-cyano-3-methylbenzoic acid is sourced from PubChem (CID 130848817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).