2-[(Z)-1-cyano-2-(4-methoxyphenyl)ethenyl]benzonitrile

C17H12N2O — CID 13048080

IUPAC2-[(Z)-1-cyano-2-(4-methoxyphenyl)ethenyl]benzonitrile
SMILESCOc1ccc(/C=C(\C#N)c2ccccc2C#N)cc1
InChIInChI=1S/C17H12N2O/c1-20-16-8-6-13(7-9-16)10-15(12-19)17-5-3-2-4-14(17)11-18/h2-10H,1H3/b15-10+
InChIKeyKUODEIOHKGZPKZ-XNTDXEJSSA-N
MW260.30 g/mol
LogP3.63
Rot. Bonds3

About 2-[(Z)-1-cyano-2-(4-methoxyphenyl)ethenyl]benzonitrile

2-[(Z)-1-cyano-2-(4-methoxyphenyl)ethenyl]benzonitrile (PubChem CID 13048080) has the molecular formula C17H12N2O and a molecular weight of 260.30 g/mol. Its IUPAC name is 2-[(Z)-1-cyano-2-(4-methoxyphenyl)ethenyl]benzonitrile.

Molecular Properties

Compound Name2-[(Z)-1-cyano-2-(4-methoxyphenyl)ethenyl]benzonitrile
PubChem CID13048080
Molecular FormulaC17H12N2O
Molecular Weight260.30 g/mol
Exact Mass260.09
IUPAC Name2-[(Z)-1-cyano-2-(4-methoxyphenyl)ethenyl]benzonitrile
SMILESCOc1ccc(/C=C(\C#N)c2ccccc2C#N)cc1
InChIInChI=1S/C17H12N2O/c1-20-16-8-6-13(7-9-16)10-15(12-19)17-5-3-2-4-14(17)11-18/h2-10H,1H3/b15-10+
InChIKeyKUODEIOHKGZPKZ-XNTDXEJSSA-N
XLogP3.63
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-1-cyano-2-(4-methoxyphenyl)ethenyl]benzonitrile?
The IUPAC name of 2-[(Z)-1-cyano-2-(4-methoxyphenyl)ethenyl]benzonitrile (CID 13048080) is 2-[(Z)-1-cyano-2-(4-methoxyphenyl)ethenyl]benzonitrile.
What is the SMILES notation for 2-[(Z)-1-cyano-2-(4-methoxyphenyl)ethenyl]benzonitrile?
The canonical SMILES for 2-[(Z)-1-cyano-2-(4-methoxyphenyl)ethenyl]benzonitrile is COc1ccc(/C=C(\C#N)c2ccccc2C#N)cc1.
What is the InChIKey of 2-[(Z)-1-cyano-2-(4-methoxyphenyl)ethenyl]benzonitrile?
The InChIKey is KUODEIOHKGZPKZ-XNTDXEJSSA-N. The full InChI is InChI=1S/C17H12N2O/c1-20-16-8-6-13(7-9-16)10-15(12-19)17-5-3-2-4-14(17)11-18/h2-10H,1H3/b15-10+.
What are the key properties of 2-[(Z)-1-cyano-2-(4-methoxyphenyl)ethenyl]benzonitrile?
2-[(Z)-1-cyano-2-(4-methoxyphenyl)ethenyl]benzonitrile has a molecular weight of 260.30 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-1-cyano-2-(4-methoxyphenyl)ethenyl]benzonitrile is sourced from PubChem (CID 13048080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).