5-cyano-2-cyclobutylbenzoic acid

C12H11NO2 — CID 118469335

IUPAC5-cyano-2-cyclobutylbenzoic acid
SMILESN#Cc1ccc(C2CCC2)c(C(=O)O)c1
InChIInChI=1S/C12H11NO2/c13-7-8-4-5-10(9-2-1-3-9)11(6-8)12(14)15/h4-6,9H,1-3H2,(H,14,15)
InChIKeyZLZNVEPRSKSNIR-UHFFFAOYSA-N
MW201.23 g/mol
LogP2.52
Rot. Bonds2

About 5-cyano-2-cyclobutylbenzoic acid

5-cyano-2-cyclobutylbenzoic acid (PubChem CID 118469335) has the molecular formula C12H11NO2 and a molecular weight of 201.23 g/mol. Its IUPAC name is 5-cyano-2-cyclobutylbenzoic acid.

Molecular Properties

Compound Name5-cyano-2-cyclobutylbenzoic acid
PubChem CID118469335
Molecular FormulaC12H11NO2
Molecular Weight201.23 g/mol
Exact Mass201.08
IUPAC Name5-cyano-2-cyclobutylbenzoic acid
SMILESN#Cc1ccc(C2CCC2)c(C(=O)O)c1
InChIInChI=1S/C12H11NO2/c13-7-8-4-5-10(9-2-1-3-9)11(6-8)12(14)15/h4-6,9H,1-3H2,(H,14,15)
InChIKeyZLZNVEPRSKSNIR-UHFFFAOYSA-N
XLogP2.52
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.23
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 157214542
5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-N,4-dimethylbenzamide;5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-4-methylbenzoic acid;methanamine
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4-cyano-2-pyrrolidin-1-ylbenzoic acid
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3-(5-cyano-2-pyridin-2-ylanilino)sulfanyl-4-cyclobutylbenzoic acid
CID 155280022
3-(1-acetylpiperidin-4-yl)-4-iodobenzonitrile
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CID 130194385

Frequently Asked Questions

What is the IUPAC name of 5-cyano-2-cyclobutylbenzoic acid?
The IUPAC name of 5-cyano-2-cyclobutylbenzoic acid (CID 118469335) is 5-cyano-2-cyclobutylbenzoic acid.
What is the SMILES notation for 5-cyano-2-cyclobutylbenzoic acid?
The canonical SMILES for 5-cyano-2-cyclobutylbenzoic acid is N#Cc1ccc(C2CCC2)c(C(=O)O)c1.
What is the InChIKey of 5-cyano-2-cyclobutylbenzoic acid?
The InChIKey is ZLZNVEPRSKSNIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2/c13-7-8-4-5-10(9-2-1-3-9)11(6-8)12(14)15/h4-6,9H,1-3H2,(H,14,15).
What are the key properties of 5-cyano-2-cyclobutylbenzoic acid?
5-cyano-2-cyclobutylbenzoic acid has a molecular weight of 201.23 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-2-cyclobutylbenzoic acid is sourced from PubChem (CID 118469335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).