3-(2-cyanophenyl)-3-phenylprop-2-enoic acid

C16H11NO2 — CID 77288209

IUPAC3-(2-cyanophenyl)-3-phenylprop-2-enoic acid
SMILESN#Cc1ccccc1C(=CC(=O)O)c1ccccc1
InChIInChI=1S/C16H11NO2/c17-11-13-8-4-5-9-14(13)15(10-16(18)19)12-6-2-1-3-7-12/h1-10H,(H,18,19)
InChIKeyLYLFSNWRBWVSAR-UHFFFAOYSA-N
MW249.27 g/mol
LogP3.07
Rot. Bonds3

About 3-(2-cyanophenyl)-3-phenylprop-2-enoic acid

3-(2-cyanophenyl)-3-phenylprop-2-enoic acid (PubChem CID 77288209) has the molecular formula C16H11NO2 and a molecular weight of 249.27 g/mol. Its IUPAC name is 3-(2-cyanophenyl)-3-phenylprop-2-enoic acid.

Molecular Properties

Compound Name3-(2-cyanophenyl)-3-phenylprop-2-enoic acid
PubChem CID77288209
Molecular FormulaC16H11NO2
Molecular Weight249.27 g/mol
Exact Mass249.08
IUPAC Name3-(2-cyanophenyl)-3-phenylprop-2-enoic acid
SMILESN#Cc1ccccc1C(=CC(=O)O)c1ccccc1
InChIInChI=1S/C16H11NO2/c17-11-13-8-4-5-9-14(13)15(10-16(18)19)12-6-2-1-3-7-12/h1-10H,(H,18,19)
InChIKeyLYLFSNWRBWVSAR-UHFFFAOYSA-N
XLogP3.07
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-cyanobenzoyl bromide
CID 154315508
2-cyanobenzoate
CID 6995029
(2-ethyl-5-hydroxyhexyl) (E)-3-(2-cyanophenyl)-3-phenylprop-2-enoate
CID 137331739
tris(2-cyanobenzoate);indium(3+)
CID 22604626
cobalt(2+);2-cyanobenzamide;dichloride;hexahydrate
CID 67432245
2-[(Z)-2-[2-(dimethylamino)ethoxy]-1-phenylethenyl]benzonitrile
CID 11415117
3-(1H-indazol-4-yl)-3-phenylprop-2-enoic acid
CID 141173336
acetic acid;benzene-1,2-dicarbonitrile;molecular nitrogen
CID 174519097
(Z)-3-(2-methoxyphenyl)-3-(4-methylphenyl)prop-2-enoic acid
CID 83564407
2-[6-(2-cyanophenyl)hex-3-en-1,5-diynyl]benzoic acid
CID 71419234
3-naphthalen-2-yl-3-phenylprop-2-enoic acid
CID 54114059
benzene;3,3-diphenylprop-2-enenitrile
CID 174934225

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyanophenyl)-3-phenylprop-2-enoic acid?
The IUPAC name of 3-(2-cyanophenyl)-3-phenylprop-2-enoic acid (CID 77288209) is 3-(2-cyanophenyl)-3-phenylprop-2-enoic acid.
What is the SMILES notation for 3-(2-cyanophenyl)-3-phenylprop-2-enoic acid?
The canonical SMILES for 3-(2-cyanophenyl)-3-phenylprop-2-enoic acid is N#Cc1ccccc1C(=CC(=O)O)c1ccccc1.
What is the InChIKey of 3-(2-cyanophenyl)-3-phenylprop-2-enoic acid?
The InChIKey is LYLFSNWRBWVSAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO2/c17-11-13-8-4-5-9-14(13)15(10-16(18)19)12-6-2-1-3-7-12/h1-10H,(H,18,19).
What are the key properties of 3-(2-cyanophenyl)-3-phenylprop-2-enoic acid?
3-(2-cyanophenyl)-3-phenylprop-2-enoic acid has a molecular weight of 249.27 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyanophenyl)-3-phenylprop-2-enoic acid is sourced from PubChem (CID 77288209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).