4-[2-[4-(3-oxoprop-1-enyl)cyclohexyl]ethenyl]benzonitrile

C18H19NO — CID 56626516

IUPAC4-[2-[4-(3-oxoprop-1-enyl)cyclohexyl]ethenyl]benzonitrile
SMILESN#Cc1ccc(C=CC2CCC(C=CC=O)CC2)cc1
InChIInChI=1S/C18H19NO/c19-14-18-11-9-17(10-12-18)8-7-16-5-3-15(4-6-16)2-1-13-20/h1-2,7-13,15-16H,3-6H2
InChIKeyNZZNGTOTBZTJKB-UHFFFAOYSA-N
MW265.36 g/mol
LogP4.13
Rot. Bonds4

About 4-[2-[4-(3-oxoprop-1-enyl)cyclohexyl]ethenyl]benzonitrile

4-[2-[4-(3-oxoprop-1-enyl)cyclohexyl]ethenyl]benzonitrile (PubChem CID 56626516) has the molecular formula C18H19NO and a molecular weight of 265.36 g/mol. Its IUPAC name is 4-[2-[4-(3-oxoprop-1-enyl)cyclohexyl]ethenyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[4-(3-oxoprop-1-enyl)cyclohexyl]ethenyl]benzonitrile
PubChem CID56626516
Molecular FormulaC18H19NO
Molecular Weight265.36 g/mol
Exact Mass265.15
IUPAC Name4-[2-[4-(3-oxoprop-1-enyl)cyclohexyl]ethenyl]benzonitrile
SMILESN#Cc1ccc(C=CC2CCC(C=CC=O)CC2)cc1
InChIInChI=1S/C18H19NO/c19-14-18-11-9-17(10-12-18)8-7-16-5-3-15(4-6-16)2-1-13-20/h1-2,7-13,15-16H,3-6H2
InChIKeyNZZNGTOTBZTJKB-UHFFFAOYSA-N
XLogP4.13
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(oxan-4-yl)ethenyl]benzonitrile
CID 175589033
4-[(E)-2-(1-methylpiperidin-4-yl)ethenyl]benzonitrile
CID 144554606
4-[(Z)-2-(4-cyanophenyl)ethenyl]benzonitrile
CID 10857270
4-[(E)-2-[(1S)-4-methoxycyclohex-3-en-1-yl]ethenyl]benzonitrile
CID 89327800
4-[(E)-2-cyclopentylethenyl]benzaldehyde
CID 58749933
4-[4-[2-[4-(4-cyanobuta-1,3-dienyl)cyclohexyl]ethenyl]cyclohexyl]benzonitrile
CID 54122592
4-(3-cyclopropylprop-2-enoyl)benzonitrile
CID 123955073
4-[(E)-3-cyclopropylprop-1-enyl]benzonitrile
CID 150509370
4-formylbenzonitrile;methane
CID 143070509
4-[4-[4-[(1E)-buta-1,3-dienyl]cyclohexyl]cyclohexyl]benzonitrile
CID 22915750
4-prop-1-enylbenzonitrile
CID 68719840
4-(4-cyclopropylbut-3-enylamino)benzonitrile
CID 54048668

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(3-oxoprop-1-enyl)cyclohexyl]ethenyl]benzonitrile?
The IUPAC name of 4-[2-[4-(3-oxoprop-1-enyl)cyclohexyl]ethenyl]benzonitrile (CID 56626516) is 4-[2-[4-(3-oxoprop-1-enyl)cyclohexyl]ethenyl]benzonitrile.
What is the SMILES notation for 4-[2-[4-(3-oxoprop-1-enyl)cyclohexyl]ethenyl]benzonitrile?
The canonical SMILES for 4-[2-[4-(3-oxoprop-1-enyl)cyclohexyl]ethenyl]benzonitrile is N#Cc1ccc(C=CC2CCC(C=CC=O)CC2)cc1.
What is the InChIKey of 4-[2-[4-(3-oxoprop-1-enyl)cyclohexyl]ethenyl]benzonitrile?
The InChIKey is NZZNGTOTBZTJKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO/c19-14-18-11-9-17(10-12-18)8-7-16-5-3-15(4-6-16)2-1-13-20/h1-2,7-13,15-16H,3-6H2.
What are the key properties of 4-[2-[4-(3-oxoprop-1-enyl)cyclohexyl]ethenyl]benzonitrile?
4-[2-[4-(3-oxoprop-1-enyl)cyclohexyl]ethenyl]benzonitrile has a molecular weight of 265.36 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(3-oxoprop-1-enyl)cyclohexyl]ethenyl]benzonitrile is sourced from PubChem (CID 56626516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).