3-[(Z)-3-oxo-3-phenylprop-1-enyl]benzonitrile

C16H11NO — CID 54607419

IUPAC3-[(Z)-3-oxo-3-phenylprop-1-enyl]benzonitrile
SMILESN#Cc1cccc(/C=C\C(=O)c2ccccc2)c1
InChIInChI=1S/C16H11NO/c17-12-14-6-4-5-13(11-14)9-10-16(18)15-7-2-1-3-8-15/h1-11H/b10-9-
InChIKeyLKMOKFNKFOVCBE-KTKRTIGZSA-N
MW233.27 g/mol
LogP3.45
Rot. Bonds3

About 3-[(Z)-3-oxo-3-phenylprop-1-enyl]benzonitrile

3-[(Z)-3-oxo-3-phenylprop-1-enyl]benzonitrile (PubChem CID 54607419) has the molecular formula C16H11NO and a molecular weight of 233.27 g/mol. Its IUPAC name is 3-[(Z)-3-oxo-3-phenylprop-1-enyl]benzonitrile.

Molecular Properties

Compound Name3-[(Z)-3-oxo-3-phenylprop-1-enyl]benzonitrile
PubChem CID54607419
Molecular FormulaC16H11NO
Molecular Weight233.27 g/mol
Exact Mass233.08
IUPAC Name3-[(Z)-3-oxo-3-phenylprop-1-enyl]benzonitrile
SMILESN#Cc1cccc(/C=C\C(=O)c2ccccc2)c1
InChIInChI=1S/C16H11NO/c17-12-14-6-4-5-13(11-14)9-10-16(18)15-7-2-1-3-8-15/h1-11H/b10-9-
InChIKeyLKMOKFNKFOVCBE-KTKRTIGZSA-N
XLogP3.45
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(E)-3-(4-tert-butylphenyl)-3-oxoprop-1-enyl]benzonitrile
CID 75459966
3-[(E)-3-[4-[(E)-3-(3-cyanophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]benzonitrile
CID 56795978
3-[(E)-3-(4-ethylphenyl)-3-oxoprop-1-enyl]benzonitrile
CID 25468290
3-[(E)-3-(3-bromophenyl)prop-2-enoyl]benzonitrile
CID 52643867
3-[(E)-3-(3-fluorophenyl)prop-2-enoyl]benzonitrile
CID 52643763
3-[[3-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]methyl]benzonitrile
CID 52643102
4-[3-(3-cyanophenyl)prop-2-enoyl]thiophene-2-carboxylic acid
CID 71878359
3-(3-oxobut-1-enyl)benzonitrile
CID 54320698
(Z)-3-(3-cyanophenyl)prop-2-enoate
CID 86306265
3-[3-(3-oxo-3-phenylprop-1-enyl)phenyl]prop-2-enoic acid
CID 75076829
3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]benzonitrile
CID 52643863
(E)-1-phenyl-3-(3-sulfanylphenyl)prop-2-en-1-one
CID 101356551

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-3-oxo-3-phenylprop-1-enyl]benzonitrile?
The IUPAC name of 3-[(Z)-3-oxo-3-phenylprop-1-enyl]benzonitrile (CID 54607419) is 3-[(Z)-3-oxo-3-phenylprop-1-enyl]benzonitrile.
What is the SMILES notation for 3-[(Z)-3-oxo-3-phenylprop-1-enyl]benzonitrile?
The canonical SMILES for 3-[(Z)-3-oxo-3-phenylprop-1-enyl]benzonitrile is N#Cc1cccc(/C=C\C(=O)c2ccccc2)c1.
What is the InChIKey of 3-[(Z)-3-oxo-3-phenylprop-1-enyl]benzonitrile?
The InChIKey is LKMOKFNKFOVCBE-KTKRTIGZSA-N. The full InChI is InChI=1S/C16H11NO/c17-12-14-6-4-5-13(11-14)9-10-16(18)15-7-2-1-3-8-15/h1-11H/b10-9-.
What are the key properties of 3-[(Z)-3-oxo-3-phenylprop-1-enyl]benzonitrile?
3-[(Z)-3-oxo-3-phenylprop-1-enyl]benzonitrile has a molecular weight of 233.27 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-3-oxo-3-phenylprop-1-enyl]benzonitrile is sourced from PubChem (CID 54607419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).