4-(4-cyanobutyl)benzoic acid

C12H13NO2 — CID 134098566

IUPAC4-(4-cyanobutyl)benzoic acid
SMILESN#CCCCCc1ccc(C(=O)O)cc1
InChIInChI=1S/C12H13NO2/c13-9-3-1-2-4-10-5-7-11(8-6-10)12(14)15/h5-8H,1-4H2,(H,14,15)
InChIKeyWGNJVNVQDMCNDI-UHFFFAOYSA-N
MW203.24 g/mol
LogP2.62
Rot. Bonds5

About 4-(4-cyanobutyl)benzoic acid

4-(4-cyanobutyl)benzoic acid (PubChem CID 134098566) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is 4-(4-cyanobutyl)benzoic acid.

Molecular Properties

Compound Name4-(4-cyanobutyl)benzoic acid
PubChem CID134098566
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name4-(4-cyanobutyl)benzoic acid
SMILESN#CCCCCc1ccc(C(=O)O)cc1
InChIInChI=1S/C12H13NO2/c13-9-3-1-2-4-10-5-7-11(8-6-10)12(14)15/h5-8H,1-4H2,(H,14,15)
InChIKeyWGNJVNVQDMCNDI-UHFFFAOYSA-N
XLogP2.62
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-(4-cyanobutyl)benzoic acid with MolForge

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

Launch Full Analysis

Related Compounds

4-(2-cyanoethyl)benzoic acid
CID 19879196
5-(4-benzoylphenyl)pentanenitrile
CID 46197508
4-[9-(4-carboxyphenyl)nonyl]benzoic acid
CID 90051531
7-[4-(6-cyanohexyl)phenyl]heptanenitrile
CID 90482540
4-(4-iodobutyl)benzoic acid
CID 86118519
4-(6-methylheptyl)benzoic acid
CID 70349425
4-(4-cyanobutylsulfinyl)benzoic acid
CID 54966273
5-(4-aminophenyl)pentanenitrile
CID 13350835
4-[4-[4-(4-methylphenyl)butyl]phenyl]benzoic acid
CID 67375612
6-oxo-9-phenylnonanenitrile
CID 12034522
CID 69445910
CID 69445910
4-butylbenzoic acid;zinc
CID 175174767

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyanobutyl)benzoic acid?
The IUPAC name of 4-(4-cyanobutyl)benzoic acid (CID 134098566) is 4-(4-cyanobutyl)benzoic acid.
What is the SMILES notation for 4-(4-cyanobutyl)benzoic acid?
The canonical SMILES for 4-(4-cyanobutyl)benzoic acid is N#CCCCCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(4-cyanobutyl)benzoic acid?
The InChIKey is WGNJVNVQDMCNDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c13-9-3-1-2-4-10-5-7-11(8-6-10)12(14)15/h5-8H,1-4H2,(H,14,15).
What are the key properties of 4-(4-cyanobutyl)benzoic acid?
4-(4-cyanobutyl)benzoic acid has a molecular weight of 203.24 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyanobutyl)benzoic acid is sourced from PubChem (CID 134098566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).