4-phenylbut-3-enoic acid;prop-2-enenitrile

C13H13NO2 — CID 67360679

IUPAC4-phenylbut-3-enoic acid;prop-2-enenitrile
SMILESC=CC#N.O=C(O)CC=Cc1ccccc1
InChIInChI=1S/C10H10O2.C3H3N/c11-10(12)8-4-7-9-5-2-1-3-6-9;1-2-3-4/h1-7H,8H2,(H,11,12);2H,1H2
InChIKeyNCDJYASUHHXYDY-UHFFFAOYSA-N
MW215.25 g/mol
LogP2.87
Rot. Bonds3

About 4-phenylbut-3-enoic acid;prop-2-enenitrile

4-phenylbut-3-enoic acid;prop-2-enenitrile (PubChem CID 67360679) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is 4-phenylbut-3-enoic acid;prop-2-enenitrile.

Molecular Properties

Compound Name4-phenylbut-3-enoic acid;prop-2-enenitrile
PubChem CID67360679
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Name4-phenylbut-3-enoic acid;prop-2-enenitrile
SMILESC=CC#N.O=C(O)CC=Cc1ccccc1
InChIInChI=1S/C10H10O2.C3H3N/c11-10(12)8-4-7-9-5-2-1-3-6-9;1-2-3-4/h1-7H,8H2,(H,11,12);2H,1H2
InChIKeyNCDJYASUHHXYDY-UHFFFAOYSA-N
XLogP2.87
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-phenylbut-3-enoic acid;prop-2-enenitrile 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

carbonic acid;prop-2-enenitrile;styrene
CID 69021114
prop-2-enenitrile;styrene
CID 69431186
zinc bis(4-phenylbut-3-enoate)
CID 66673127
(Z)-4-(4-methylphenyl)but-3-enoic acid
CID 94034249
(E)-2-methylidene-5-phenylpent-4-enoate
CID 22242504
2-methylidene-5-phenylpent-4-enoic acid;prop-2-enoyl chloride
CID 88777701
(Z)-2-[[(E)-1-amino-3-phenylprop-2-enylidene]amino]but-2-enoic acid;(E)-4-phenylbut-3-enoic acid;prop-1-ene
CID 143014079
4-[4-(hydroxymethyl)phenyl]but-3-enoic acid
CID 170483181
sodium 2-methylidene-5-phenylpent-4-enoate
CID 66780635
4-pyridin-3-ylbut-3-enoic acid
CID 439
methyl 4-phenylbut-3-enoate;molecular nitrogen
CID 175524038
(E)-5-phenylpent-4-enoic acid
CID 5370650

Frequently Asked Questions

What is the IUPAC name of 4-phenylbut-3-enoic acid;prop-2-enenitrile?
The IUPAC name of 4-phenylbut-3-enoic acid;prop-2-enenitrile (CID 67360679) is 4-phenylbut-3-enoic acid;prop-2-enenitrile.
What is the SMILES notation for 4-phenylbut-3-enoic acid;prop-2-enenitrile?
The canonical SMILES for 4-phenylbut-3-enoic acid;prop-2-enenitrile is C=CC#N.O=C(O)CC=Cc1ccccc1.
What is the InChIKey of 4-phenylbut-3-enoic acid;prop-2-enenitrile?
The InChIKey is NCDJYASUHHXYDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O2.C3H3N/c11-10(12)8-4-7-9-5-2-1-3-6-9;1-2-3-4/h1-7H,8H2,(H,11,12);2H,1H2.
What are the key properties of 4-phenylbut-3-enoic acid;prop-2-enenitrile?
4-phenylbut-3-enoic acid;prop-2-enenitrile has a molecular weight of 215.25 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylbut-3-enoic acid;prop-2-enenitrile is sourced from PubChem (CID 67360679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).