1-(3-chlorophenyl)-2-methylcyclobutane-1-carboxylic acid

C12H13ClO2 — CID 66432381

IUPAC1-(3-chlorophenyl)-2-methylcyclobutane-1-carboxylic acid
SMILESCC1CCC1(C(=O)O)c1cccc(Cl)c1
InChIInChI=1S/C12H13ClO2/c1-8-5-6-12(8,11(14)15)9-3-2-4-10(13)7-9/h2-4,7-8H,5-6H2,1H3,(H,14,15)
InChIKeyWWLIDUDKRVXNKV-UHFFFAOYSA-N
MW224.69 g/mol
LogP3.09
Rot. Bonds2

About 1-(3-chlorophenyl)-2-methylcyclobutane-1-carboxylic acid

1-(3-chlorophenyl)-2-methylcyclobutane-1-carboxylic acid (PubChem CID 66432381) has the molecular formula C12H13ClO2 and a molecular weight of 224.69 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-2-methylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3-chlorophenyl)-2-methylcyclobutane-1-carboxylic acid
PubChem CID66432381
Molecular FormulaC12H13ClO2
Molecular Weight224.69 g/mol
Exact Mass224.06
IUPAC Name1-(3-chlorophenyl)-2-methylcyclobutane-1-carboxylic acid
SMILESCC1CCC1(C(=O)O)c1cccc(Cl)c1
InChIInChI=1S/C12H13ClO2/c1-8-5-6-12(8,11(14)15)9-3-2-4-10(13)7-9/h2-4,7-8H,5-6H2,1H3,(H,14,15)
InChIKeyWWLIDUDKRVXNKV-UHFFFAOYSA-N
XLogP3.09
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 ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(4-Chlorophenyl)acetic acid
CID 15880
Benzeneacetic acid, 4-chloro-alpha-(1-methylethyl)-
CID 16197
Bis(4-chlorophenyl)acetic acid
CID 6730
1-(p-Chlorophenyl)cyclobutanecarboxylic acid
CID 602761
3-Chlorophenylacetic acid
CID 15879
3-(3-Chlorophenyl)propanoic acid
CID 177164
o-Chlorophenylacetic acid
CID 17124
1-(4-Chlorophenyl)cyclopentanecarboxylic acid
CID 97447
1-(3-Chlorophenyl)cyclobutanecarboxylic acid
CID 644449
alpha-Ethyl-alpha-methylbenzeneacetic acid
CID 13234
1-(p-Chlorophenyl)cyclopropanecarboxylic acid
CID 98606
2-(3,5-Dichlorophenyl)acetic acid
CID 6452487

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-2-methylcyclobutane-1-carboxylic acid?
The IUPAC name of 1-(3-chlorophenyl)-2-methylcyclobutane-1-carboxylic acid (CID 66432381) is 1-(3-chlorophenyl)-2-methylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(3-chlorophenyl)-2-methylcyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(3-chlorophenyl)-2-methylcyclobutane-1-carboxylic acid is CC1CCC1(C(=O)O)c1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-2-methylcyclobutane-1-carboxylic acid?
The InChIKey is WWLIDUDKRVXNKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO2/c1-8-5-6-12(8,11(14)15)9-3-2-4-10(13)7-9/h2-4,7-8H,5-6H2,1H3,(H,14,15).
What are the key properties of 1-(3-chlorophenyl)-2-methylcyclobutane-1-carboxylic acid?
1-(3-chlorophenyl)-2-methylcyclobutane-1-carboxylic acid has a molecular weight of 224.69 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-2-methylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 66432381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).