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

C12H13ClO4 — CID 117394900

IUPAC1-(3-chloro-2,6-dimethoxyphenyl)cyclopropane-1-carboxylic acid
SMILESCOc1ccc(Cl)c(OC)c1C1(C(=O)O)CC1
InChIInChI=1S/C12H13ClO4/c1-16-8-4-3-7(13)10(17-2)9(8)12(5-6-12)11(14)15/h3-4H,5-6H2,1-2H3,(H,14,15)
InChIKeyBWQYLNNZWFCUAI-UHFFFAOYSA-N
MW256.68 g/mol
LogP2.47
Rot. Bonds4

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

1-(3-chloro-2,6-dimethoxyphenyl)cyclopropane-1-carboxylic acid (PubChem CID 117394900) has the molecular formula C12H13ClO4 and a molecular weight of 256.68 g/mol. Its IUPAC name is 1-(3-chloro-2,6-dimethoxyphenyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3-chloro-2,6-dimethoxyphenyl)cyclopropane-1-carboxylic acid
PubChem CID117394900
Molecular FormulaC12H13ClO4
Molecular Weight256.68 g/mol
Exact Mass256.05
IUPAC Name1-(3-chloro-2,6-dimethoxyphenyl)cyclopropane-1-carboxylic acid
SMILESCOc1ccc(Cl)c(OC)c1C1(C(=O)O)CC1
InChIInChI=1S/C12H13ClO4/c1-16-8-4-3-7(13)10(17-2)9(8)12(5-6-12)11(14)15/h3-4H,5-6H2,1-2H3,(H,14,15)
InChIKeyBWQYLNNZWFCUAI-UHFFFAOYSA-N
XLogP2.47
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.68
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,6-dimethoxy-3-methylphenyl)cyclopentane-1-carboxylic acid
CID 117415227
1-(3-chloro-2,6-dimethoxyphenyl)cyclopropan-1-amine
CID 117327759
1-(6-chloro-2-fluoro-3-methoxyphenyl)cyclohexane-1-carboxylic acid
CID 117462402
1-(4-chloro-2-hydroxy-3-methoxyphenyl)cyclobutane-1-carboxylic acid
CID 117394988
1-(2-chloro-4,5-dimethoxyphenyl)cyclopropane-1-carboxylic acid
CID 105424298
1-(3-chloro-5-fluoro-2-methoxy-6-methylphenyl)cyclopropane-1-carboxylic acid
CID 117400321
1-(2-chloro-3,4-dimethoxyphenyl)cyclopentane-1-carboxylic acid
CID 117458268
1-(5-chloro-2,3-dimethoxy-6-methylphenyl)cyclopentane-1-carboxylic acid
CID 117481216
1-(2-fluoro-3,6-dimethoxyphenyl)cyclobutane-1-carboxylic acid
CID 117388593
1-(5-chloro-2,3-dimethoxyphenyl)cyclopropane-1-carboxylic acid
CID 117394916
1-(2,3-dimethoxy-6-methylphenyl)cyclohexane-1-carboxylic acid
CID 117446124
1-(3-chloro-2-methoxy-4,6-dimethylphenyl)cyclopropane-1-carboxylic acid
CID 117389831

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2,6-dimethoxyphenyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 1-(3-chloro-2,6-dimethoxyphenyl)cyclopropane-1-carboxylic acid (CID 117394900) is 1-(3-chloro-2,6-dimethoxyphenyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-(3-chloro-2,6-dimethoxyphenyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-(3-chloro-2,6-dimethoxyphenyl)cyclopropane-1-carboxylic acid is COc1ccc(Cl)c(OC)c1C1(C(=O)O)CC1.
What is the InChIKey of 1-(3-chloro-2,6-dimethoxyphenyl)cyclopropane-1-carboxylic acid?
The InChIKey is BWQYLNNZWFCUAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO4/c1-16-8-4-3-7(13)10(17-2)9(8)12(5-6-12)11(14)15/h3-4H,5-6H2,1-2H3,(H,14,15).
What are the key properties of 1-(3-chloro-2,6-dimethoxyphenyl)cyclopropane-1-carboxylic acid?
1-(3-chloro-2,6-dimethoxyphenyl)cyclopropane-1-carboxylic acid has a molecular weight of 256.68 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2,6-dimethoxyphenyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 117394900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).