2-(6-cyano-6-methylcyclohexa-2,4-dien-1-yl)butanoic acid

C12H15NO2 — CID 67681207

IUPAC2-(6-cyano-6-methylcyclohexa-2,4-dien-1-yl)butanoic acid
SMILESCCC(C(=O)O)C1C=CC=CC1(C)C#N
InChIInChI=1S/C12H15NO2/c1-3-9(11(14)15)10-6-4-5-7-12(10,2)8-13/h4-7,9-10H,3H2,1-2H3,(H,14,15)
InChIKeyHDQAGXZOYNSDJT-UHFFFAOYSA-N
MW205.26 g/mol
LogP2.37
Rot. Bonds3

About 2-(6-cyano-6-methylcyclohexa-2,4-dien-1-yl)butanoic acid

2-(6-cyano-6-methylcyclohexa-2,4-dien-1-yl)butanoic acid (PubChem CID 67681207) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is 2-(6-cyano-6-methylcyclohexa-2,4-dien-1-yl)butanoic acid.

Molecular Properties

Compound Name2-(6-cyano-6-methylcyclohexa-2,4-dien-1-yl)butanoic acid
PubChem CID67681207
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name2-(6-cyano-6-methylcyclohexa-2,4-dien-1-yl)butanoic acid
SMILESCCC(C(=O)O)C1C=CC=CC1(C)C#N
InChIInChI=1S/C12H15NO2/c1-3-9(11(14)15)10-6-4-5-7-12(10,2)8-13/h4-7,9-10H,3H2,1-2H3,(H,14,15)
InChIKeyHDQAGXZOYNSDJT-UHFFFAOYSA-N
XLogP2.37
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-(6-cyano-6-methylcyclohexa-2,4-dien-1-yl)butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(6-cyano-6-methylcyclohexa-2,4-dien-1-yl)butanoic acid?
The IUPAC name of 2-(6-cyano-6-methylcyclohexa-2,4-dien-1-yl)butanoic acid (CID 67681207) is 2-(6-cyano-6-methylcyclohexa-2,4-dien-1-yl)butanoic acid.
What is the SMILES notation for 2-(6-cyano-6-methylcyclohexa-2,4-dien-1-yl)butanoic acid?
The canonical SMILES for 2-(6-cyano-6-methylcyclohexa-2,4-dien-1-yl)butanoic acid is CCC(C(=O)O)C1C=CC=CC1(C)C#N.
What is the InChIKey of 2-(6-cyano-6-methylcyclohexa-2,4-dien-1-yl)butanoic acid?
The InChIKey is HDQAGXZOYNSDJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c1-3-9(11(14)15)10-6-4-5-7-12(10,2)8-13/h4-7,9-10H,3H2,1-2H3,(H,14,15).
What are the key properties of 2-(6-cyano-6-methylcyclohexa-2,4-dien-1-yl)butanoic acid?
2-(6-cyano-6-methylcyclohexa-2,4-dien-1-yl)butanoic acid has a molecular weight of 205.26 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-cyano-6-methylcyclohexa-2,4-dien-1-yl)butanoic acid is sourced from PubChem (CID 67681207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).