1-[(4-chloro-3-methylphenyl)methyl]cyclopropane-1-carboxylic acid

C12H13ClO2 — CID 165484489

IUPAC1-[(4-chloro-3-methylphenyl)methyl]cyclopropane-1-carboxylic acid
SMILESCc1cc(CC2(C(=O)O)CC2)ccc1Cl
InChIInChI=1S/C12H13ClO2/c1-8-6-9(2-3-10(8)13)7-12(4-5-12)11(14)15/h2-3,6H,4-5,7H2,1H3,(H,14,15)
InChIKeyKTBKXTUSCUGSNY-UHFFFAOYSA-N
MW224.69 g/mol
LogP3.06
Rot. Bonds3

About 1-[(4-chloro-3-methylphenyl)methyl]cyclopropane-1-carboxylic acid

1-[(4-chloro-3-methylphenyl)methyl]cyclopropane-1-carboxylic acid (PubChem CID 165484489) has the molecular formula C12H13ClO2 and a molecular weight of 224.69 g/mol. Its IUPAC name is 1-[(4-chloro-3-methylphenyl)methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(4-chloro-3-methylphenyl)methyl]cyclopropane-1-carboxylic acid
PubChem CID165484489
Molecular FormulaC12H13ClO2
Molecular Weight224.69 g/mol
Exact Mass224.06
IUPAC Name1-[(4-chloro-3-methylphenyl)methyl]cyclopropane-1-carboxylic acid
SMILESCc1cc(CC2(C(=O)O)CC2)ccc1Cl
InChIInChI=1S/C12H13ClO2/c1-8-6-9(2-3-10(8)13)7-12(4-5-12)11(14)15/h2-3,6H,4-5,7H2,1H3,(H,14,15)
InChIKeyKTBKXTUSCUGSNY-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

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Related Compounds

1-[(4-fluoro-3-methylphenyl)methyl]cyclopentane-1-carboxylic acid
CID 82291603
4-[(3,4-dimethylphenyl)methyl]oxane-4-carboxylic acid
CID 55132767
1-[(6-methylnaphthalen-2-yl)methyl]cyclopropane-1-carboxylic acid
CID 116928817
1-[(4-chloro-3-fluorophenyl)methyl]cycloheptane-1-carboxylic acid
CID 107889012
1-[(4-chloro-3-fluorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid
CID 107889008
1-[(2-chloro-4-methylphenyl)methyl]cyclopropane-1-carboxylic acid
CID 106865439
1-benzylcyclopropane-1-carboxylic acid
CID 562561
1-[(3,4-dichlorophenyl)methyl]-3-methylcyclohexane-1-carboxylic acid
CID 65394071
1-[(4-chloro-3-methylphenyl)methyl]-3-methylurea
CID 131998616
3-[(3,4-dichlorophenyl)methyl]oxane-3-carboxylic acid
CID 55150319
3-[(3,4-dichlorophenyl)methyl]-1,1-dioxothiolane-3-carboxylic acid
CID 78991855
1-[(3-chlorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid
CID 65392667

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-3-methylphenyl)methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[(4-chloro-3-methylphenyl)methyl]cyclopropane-1-carboxylic acid (CID 165484489) is 1-[(4-chloro-3-methylphenyl)methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[(4-chloro-3-methylphenyl)methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[(4-chloro-3-methylphenyl)methyl]cyclopropane-1-carboxylic acid is Cc1cc(CC2(C(=O)O)CC2)ccc1Cl.
What is the InChIKey of 1-[(4-chloro-3-methylphenyl)methyl]cyclopropane-1-carboxylic acid?
The InChIKey is KTBKXTUSCUGSNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO2/c1-8-6-9(2-3-10(8)13)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-[(4-chloro-3-methylphenyl)methyl]cyclopropane-1-carboxylic acid?
1-[(4-chloro-3-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-[(4-chloro-3-methylphenyl)methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 165484489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).