3-hydroxy-4-[(E)-3-phenylprop-2-enyl]benzonitrile

C16H13NO — CID 162361494

IUPAC3-hydroxy-4-[(E)-3-phenylprop-2-enyl]benzonitrile
SMILESN#Cc1ccc(C/C=C/c2ccccc2)c(O)c1
InChIInChI=1S/C16H13NO/c17-12-14-9-10-15(16(18)11-14)8-4-7-13-5-2-1-3-6-13/h1-7,9-11,18H,8H2/b7-4+
InChIKeyZERUNIBROSDLQW-QPJJXVBHSA-N
MW235.29 g/mol
LogP3.52
Rot. Bonds3

About 3-hydroxy-4-[(E)-3-phenylprop-2-enyl]benzonitrile

3-hydroxy-4-[(E)-3-phenylprop-2-enyl]benzonitrile (PubChem CID 162361494) has the molecular formula C16H13NO and a molecular weight of 235.29 g/mol. Its IUPAC name is 3-hydroxy-4-[(E)-3-phenylprop-2-enyl]benzonitrile.

Molecular Properties

Compound Name3-hydroxy-4-[(E)-3-phenylprop-2-enyl]benzonitrile
PubChem CID162361494
Molecular FormulaC16H13NO
Molecular Weight235.29 g/mol
Exact Mass235.10
IUPAC Name3-hydroxy-4-[(E)-3-phenylprop-2-enyl]benzonitrile
SMILESN#Cc1ccc(C/C=C/c2ccccc2)c(O)c1
InChIInChI=1S/C16H13NO/c17-12-14-9-10-15(16(18)11-14)8-4-7-13-5-2-1-3-6-13/h1-7,9-11,18H,8H2/b7-4+
InChIKeyZERUNIBROSDLQW-QPJJXVBHSA-N
XLogP3.52
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-bromo-2-[(E)-3-phenylprop-2-enyl]phenol
CID 162361461
3-hydroxy-4-(hydroxymethyl)benzonitrile
CID 18779740
3-(3-phenylprop-2-enyl)benzene-1,2-diol
CID 54349288
4-(bromomethyl)-3-hydroxybenzonitrile
CID 91883682
2-methyl-4-[(E)-3-phenylprop-2-enyl]benzene-1,3-diol
CID 14224897
4-methyl-3-(3-phenylprop-2-enylamino)benzonitrile
CID 76940292
3-fluoro-4-[(E)-3-phenylprop-2-enoxy]benzonitrile
CID 43657498
2-methyl-6-[(E)-3-phenylprop-2-enyl]phenol
CID 15739153
4-ethyl-2-[(E)-3-phenylprop-2-enyl]phenol
CID 12564792
2-hydroxy-4-(2-phenylethenyl)benzonitrile
CID 90919565
4-methoxy-2-[(Z)-3-phenylprop-2-enyl]phenol
CID 10263673
1,4-dimethyl-2-[(E)-3-phenylprop-2-enyl]benzene
CID 11746215

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[(E)-3-phenylprop-2-enyl]benzonitrile?
The IUPAC name of 3-hydroxy-4-[(E)-3-phenylprop-2-enyl]benzonitrile (CID 162361494) is 3-hydroxy-4-[(E)-3-phenylprop-2-enyl]benzonitrile.
What is the SMILES notation for 3-hydroxy-4-[(E)-3-phenylprop-2-enyl]benzonitrile?
The canonical SMILES for 3-hydroxy-4-[(E)-3-phenylprop-2-enyl]benzonitrile is N#Cc1ccc(C/C=C/c2ccccc2)c(O)c1.
What is the InChIKey of 3-hydroxy-4-[(E)-3-phenylprop-2-enyl]benzonitrile?
The InChIKey is ZERUNIBROSDLQW-QPJJXVBHSA-N. The full InChI is InChI=1S/C16H13NO/c17-12-14-9-10-15(16(18)11-14)8-4-7-13-5-2-1-3-6-13/h1-7,9-11,18H,8H2/b7-4+.
What are the key properties of 3-hydroxy-4-[(E)-3-phenylprop-2-enyl]benzonitrile?
3-hydroxy-4-[(E)-3-phenylprop-2-enyl]benzonitrile has a molecular weight of 235.29 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[(E)-3-phenylprop-2-enyl]benzonitrile is sourced from PubChem (CID 162361494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).