1-(2-chloro-3,6-dimethylphenyl)cyclopropane-1-carboxylic acid

C12H13ClO2 — CID 84789863

IUPAC1-(2-chloro-3,6-dimethylphenyl)cyclopropane-1-carboxylic acid
SMILESCc1ccc(C)c(C2(C(=O)O)CC2)c1Cl
InChIInChI=1S/C12H13ClO2/c1-7-3-4-8(2)10(13)9(7)12(5-6-12)11(14)15/h3-4H,5-6H2,1-2H3,(H,14,15)
InChIKeyVGZSJJIFRPEYNA-UHFFFAOYSA-N
MW224.69 g/mol
LogP3.07
Rot. Bonds2

About 1-(2-chloro-3,6-dimethylphenyl)cyclopropane-1-carboxylic acid

1-(2-chloro-3,6-dimethylphenyl)cyclopropane-1-carboxylic acid (PubChem CID 84789863) has the molecular formula C12H13ClO2 and a molecular weight of 224.69 g/mol. Its IUPAC name is 1-(2-chloro-3,6-dimethylphenyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2-chloro-3,6-dimethylphenyl)cyclopropane-1-carboxylic acid
PubChem CID84789863
Molecular FormulaC12H13ClO2
Molecular Weight224.69 g/mol
Exact Mass224.06
IUPAC Name1-(2-chloro-3,6-dimethylphenyl)cyclopropane-1-carboxylic acid
SMILESCc1ccc(C)c(C2(C(=O)O)CC2)c1Cl
InChIInChI=1S/C12H13ClO2/c1-7-3-4-8(2)10(13)9(7)12(5-6-12)11(14)15/h3-4H,5-6H2,1-2H3,(H,14,15)
InChIKeyVGZSJJIFRPEYNA-UHFFFAOYSA-N
XLogP3.07
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.69
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(2-chloro-3,6-dimethylphenyl)cyclobutane-1-carboxylic acid
CID 84799391
1-(2-chloro-3-hydroxy-4-methylphenyl)cyclopropane-1-carboxylic acid
CID 117325926
1-(2-chloro-5-fluoro-6-hydroxy-3-methylphenyl)cyclopropane-1-carboxylic acid
CID 84802653
1-(2-chloro-4-hydroxy-3-methoxy-6-methylphenyl)cyclopropane-1-carboxylic acid
CID 117394902
1-(2-fluoro-6-hydroxy-3-methylphenyl)cyclopropane-1-carboxylic acid
CID 84781133
1-(3-hydroxy-2-methoxy-6-methylphenyl)cyclopropane-1-carboxylic acid
CID 117317663
1-(2,3,5,6-tetramethylphenyl)cyclopropane-1-carboxylic acid
CID 82285493
1-(2-chloro-3,6-difluorophenyl)cyclopropane-1-carboxylic acid
CID 117337093
1-(3-chloro-2-methoxy-4,6-dimethylphenyl)cyclopropane-1-carboxylic acid
CID 117389831
1-(2-chloro-3,4-dihydroxy-6-methylphenyl)cyclobutane-1-carboxylic acid
CID 117394982
1-(2-chloro-3-hydroxy-4-methylphenyl)cyclohexane-1-carboxylic acid
CID 117425482
1-(2-chloro-4-hydroxy-3-methoxy-6-methylphenyl)cyclobutane-1-carboxylic acid
CID 117429667

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-3,6-dimethylphenyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 1-(2-chloro-3,6-dimethylphenyl)cyclopropane-1-carboxylic acid (CID 84789863) is 1-(2-chloro-3,6-dimethylphenyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-(2-chloro-3,6-dimethylphenyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-(2-chloro-3,6-dimethylphenyl)cyclopropane-1-carboxylic acid is Cc1ccc(C)c(C2(C(=O)O)CC2)c1Cl.
What is the InChIKey of 1-(2-chloro-3,6-dimethylphenyl)cyclopropane-1-carboxylic acid?
The InChIKey is VGZSJJIFRPEYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO2/c1-7-3-4-8(2)10(13)9(7)12(5-6-12)11(14)15/h3-4H,5-6H2,1-2H3,(H,14,15).
What are the key properties of 1-(2-chloro-3,6-dimethylphenyl)cyclopropane-1-carboxylic acid?
1-(2-chloro-3,6-dimethylphenyl)cyclopropane-1-carboxylic acid has a molecular weight of 224.69 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-3,6-dimethylphenyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 84789863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).