3-[3-(3-cyanoprop-1-ynyl)phenyl]propanoic acid

C13H11NO2 — CID 170475346

IUPAC3-[3-(3-cyanoprop-1-ynyl)phenyl]propanoic acid
SMILESN#CCC#Cc1cccc(CCC(=O)O)c1
InChIInChI=1S/C13H11NO2/c14-9-2-1-4-11-5-3-6-12(10-11)7-8-13(15)16/h3,5-6,10H,2,7-8H2,(H,15,16)
InChIKeyVRWQDDGTRQPIKS-UHFFFAOYSA-N
MW213.24 g/mol
LogP1.97
Rot. Bonds3

About 3-[3-(3-cyanoprop-1-ynyl)phenyl]propanoic acid

3-[3-(3-cyanoprop-1-ynyl)phenyl]propanoic acid (PubChem CID 170475346) has the molecular formula C13H11NO2 and a molecular weight of 213.24 g/mol. Its IUPAC name is 3-[3-(3-cyanoprop-1-ynyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-(3-cyanoprop-1-ynyl)phenyl]propanoic acid
PubChem CID170475346
Molecular FormulaC13H11NO2
Molecular Weight213.24 g/mol
Exact Mass213.08
IUPAC Name3-[3-(3-cyanoprop-1-ynyl)phenyl]propanoic acid
SMILESN#CCC#Cc1cccc(CCC(=O)O)c1
InChIInChI=1S/C13H11NO2/c14-9-2-1-4-11-5-3-6-12(10-11)7-8-13(15)16/h3,5-6,10H,2,7-8H2,(H,15,16)
InChIKeyVRWQDDGTRQPIKS-UHFFFAOYSA-N
XLogP1.97
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[3-(3-cyanoprop-1-ynyl)phenyl]propanoic 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-[3-(2-oxopropyl)phenyl]but-3-ynenitrile
CID 170475123
4-[3-(bromomethyl)phenyl]but-3-ynenitrile
CID 170475847
4-(3-cyanophenyl)-2-methylidenebutanoic acid
CID 68515092
3-(3-hydroxyphenyl)propanoic acid;3-phenylpropanoic acid
CID 175603484
4-(3-methylsulfonylphenyl)but-3-ynenitrile
CID 170475041
3-(3-cyanoprop-1-ynyl)benzenecarbothioamide
CID 170474802
3-(4-cyanophenyl)propanoic acid;ethane
CID 143422626
2-[3-(2-phenylethynyl)phenyl]acetic acid
CID 69085566
3-(4-carboxybut-1-ynyl)benzoic acid
CID 11031303
3-(3-cyanophenyl)-N-methylpropanamide
CID 118907091
4-[3-(hydroxyiminomethyl)phenyl]but-3-ynenitrile
CID 170474896
lanthanum;3-phenylpropanoic acid
CID 174887955

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-cyanoprop-1-ynyl)phenyl]propanoic acid?
The IUPAC name of 3-[3-(3-cyanoprop-1-ynyl)phenyl]propanoic acid (CID 170475346) is 3-[3-(3-cyanoprop-1-ynyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[3-(3-cyanoprop-1-ynyl)phenyl]propanoic acid?
The canonical SMILES for 3-[3-(3-cyanoprop-1-ynyl)phenyl]propanoic acid is N#CCC#Cc1cccc(CCC(=O)O)c1.
What is the InChIKey of 3-[3-(3-cyanoprop-1-ynyl)phenyl]propanoic acid?
The InChIKey is VRWQDDGTRQPIKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO2/c14-9-2-1-4-11-5-3-6-12(10-11)7-8-13(15)16/h3,5-6,10H,2,7-8H2,(H,15,16).
What are the key properties of 3-[3-(3-cyanoprop-1-ynyl)phenyl]propanoic acid?
3-[3-(3-cyanoprop-1-ynyl)phenyl]propanoic acid has a molecular weight of 213.24 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-cyanoprop-1-ynyl)phenyl]propanoic acid is sourced from PubChem (CID 170475346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).