1-[(2-chloro-4-methylphenyl)methyl]cyclopropane-1-carboxylic acid

C12H13ClO2 — CID 106865439

IUPAC1-[(2-chloro-4-methylphenyl)methyl]cyclopropane-1-carboxylic acid
SMILESCc1ccc(CC2(C(=O)O)CC2)c(Cl)c1
InChIInChI=1S/C12H13ClO2/c1-8-2-3-9(10(13)6-8)7-12(4-5-12)11(14)15/h2-3,6H,4-5,7H2,1H3,(H,14,15)
InChIKeyHKZSSDXIQTWEBU-UHFFFAOYSA-N
MW224.69 g/mol
LogP3.06
Rot. Bonds3

About 1-[(2-chloro-4-methylphenyl)methyl]cyclopropane-1-carboxylic acid

1-[(2-chloro-4-methylphenyl)methyl]cyclopropane-1-carboxylic acid (PubChem CID 106865439) has the molecular formula C12H13ClO2 and a molecular weight of 224.69 g/mol. Its IUPAC name is 1-[(2-chloro-4-methylphenyl)methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(2-chloro-4-methylphenyl)methyl]cyclopropane-1-carboxylic acid
PubChem CID106865439
Molecular FormulaC12H13ClO2
Molecular Weight224.69 g/mol
Exact Mass224.06
IUPAC Name1-[(2-chloro-4-methylphenyl)methyl]cyclopropane-1-carboxylic acid
SMILESCc1ccc(CC2(C(=O)O)CC2)c(Cl)c1
InChIInChI=1S/C12H13ClO2/c1-8-2-3-9(10(13)6-8)7-12(4-5-12)11(14)15/h2-3,6H,4-5,7H2,1H3,(H,14,15)
InChIKeyHKZSSDXIQTWEBU-UHFFFAOYSA-N
XLogP3.06
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.69
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 1-[(2-chloro-4-methylphenyl)methyl]cyclopropane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2-chloro-4-methylphenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid
CID 106870540
2-[(2-chloro-4-methylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 106865468
[1-[(2-chloro-4-methylphenyl)methyl]cyclopentyl]methanol
CID 106870584
1-[(4-bromo-2-chlorophenyl)methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 112745352
1-[(2-chloro-4-methylphenyl)methyl]cyclopentan-1-ol
CID 106866034
1-[(2,4-dichlorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid
CID 65424709
1-[1-[(2,4-dichlorophenyl)methyl]cyclopropyl]ethanone
CID 82293557
1-[(2-chloro-4-methylphenyl)methyl]-3-propylpiperidine-3-carboxylic acid
CID 106865244
1-[(2-chloro-4-methylphenyl)methyl]cyclobutan-1-amine
CID 106870484
1-[(2,3,4-trimethylphenyl)methyl]cyclopropane-1-carboxylic acid
CID 116928815
1-[(5-bromo-2-methylphenyl)methyl]cyclopropane-1-carboxylic acid
CID 116928808
1-[(6-methylnaphthalen-2-yl)methyl]cyclopropane-1-carboxylic acid
CID 116928817

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-4-methylphenyl)methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[(2-chloro-4-methylphenyl)methyl]cyclopropane-1-carboxylic acid (CID 106865439) is 1-[(2-chloro-4-methylphenyl)methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[(2-chloro-4-methylphenyl)methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[(2-chloro-4-methylphenyl)methyl]cyclopropane-1-carboxylic acid is Cc1ccc(CC2(C(=O)O)CC2)c(Cl)c1.
What is the InChIKey of 1-[(2-chloro-4-methylphenyl)methyl]cyclopropane-1-carboxylic acid?
The InChIKey is HKZSSDXIQTWEBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO2/c1-8-2-3-9(10(13)6-8)7-12(4-5-12)11(14)15/h2-3,6H,4-5,7H2,1H3,(H,14,15).
What are the key properties of 1-[(2-chloro-4-methylphenyl)methyl]cyclopropane-1-carboxylic acid?
1-[(2-chloro-4-methylphenyl)methyl]cyclopropane-1-carboxylic acid has a molecular weight of 224.69 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-4-methylphenyl)methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 106865439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).