4-[4-(4-methylcyclohexyl)cyclohexa-1,5-dien-1-yl]benzonitrile

C20H23N — CID 19005313

IUPAC4-[4-(4-methylcyclohexyl)cyclohexa-1,5-dien-1-yl]benzonitrile
SMILESCC1CCC(C2C=CC(c3ccc(C#N)cc3)=CC2)CC1
InChIInChI=1S/C20H23N/c1-15-2-6-17(7-3-15)19-10-12-20(13-11-19)18-8-4-16(14-21)5-9-18/h4-5,8-10,12-13,15,17,19H,2-3,6-7,11H2,1H3
InChIKeyLFZWLWIJSSDHST-UHFFFAOYSA-N
MW277.41 g/mol
LogP5.34
Rot. Bonds2

About 4-[4-(4-methylcyclohexyl)cyclohexa-1,5-dien-1-yl]benzonitrile

4-[4-(4-methylcyclohexyl)cyclohexa-1,5-dien-1-yl]benzonitrile (PubChem CID 19005313) has the molecular formula C20H23N and a molecular weight of 277.41 g/mol. Its IUPAC name is 4-[4-(4-methylcyclohexyl)cyclohexa-1,5-dien-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-(4-methylcyclohexyl)cyclohexa-1,5-dien-1-yl]benzonitrile
PubChem CID19005313
Molecular FormulaC20H23N
Molecular Weight277.41 g/mol
Exact Mass277.18
IUPAC Name4-[4-(4-methylcyclohexyl)cyclohexa-1,5-dien-1-yl]benzonitrile
SMILESCC1CCC(C2C=CC(c3ccc(C#N)cc3)=CC2)CC1
InChIInChI=1S/C20H23N/c1-15-2-6-17(7-3-15)19-10-12-20(13-11-19)18-8-4-16(14-21)5-9-18/h4-5,8-10,12-13,15,17,19H,2-3,6-7,11H2,1H3
InChIKeyLFZWLWIJSSDHST-UHFFFAOYSA-N
XLogP5.34
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500277.41
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methylcyclohexyl)cyclohexa-1,5-dien-1-yl]benzonitrile?
The IUPAC name of 4-[4-(4-methylcyclohexyl)cyclohexa-1,5-dien-1-yl]benzonitrile (CID 19005313) is 4-[4-(4-methylcyclohexyl)cyclohexa-1,5-dien-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-(4-methylcyclohexyl)cyclohexa-1,5-dien-1-yl]benzonitrile?
The canonical SMILES for 4-[4-(4-methylcyclohexyl)cyclohexa-1,5-dien-1-yl]benzonitrile is CC1CCC(C2C=CC(c3ccc(C#N)cc3)=CC2)CC1.
What is the InChIKey of 4-[4-(4-methylcyclohexyl)cyclohexa-1,5-dien-1-yl]benzonitrile?
The InChIKey is LFZWLWIJSSDHST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N/c1-15-2-6-17(7-3-15)19-10-12-20(13-11-19)18-8-4-16(14-21)5-9-18/h4-5,8-10,12-13,15,17,19H,2-3,6-7,11H2,1H3.
What are the key properties of 4-[4-(4-methylcyclohexyl)cyclohexa-1,5-dien-1-yl]benzonitrile?
4-[4-(4-methylcyclohexyl)cyclohexa-1,5-dien-1-yl]benzonitrile has a molecular weight of 277.41 g/mol, XLogP of 5.34, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methylcyclohexyl)cyclohexa-1,5-dien-1-yl]benzonitrile is sourced from PubChem (CID 19005313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).