2-cycloheptylidene-2-(2-methylcyclohexen-1-yl)acetonitrile

C16H23N — CID 121397019

IUPAC2-cycloheptylidene-2-(2-methylcyclohexen-1-yl)acetonitrile
SMILESCC1=C(C(C#N)=C2CCCCCC2)CCCC1
InChIInChI=1S/C16H23N/c1-13-8-6-7-11-15(13)16(12-17)14-9-4-2-3-5-10-14/h2-11H2,1H3
InChIKeyVJZRKWWEJASFAE-UHFFFAOYSA-N
MW229.37 g/mol
LogP5.05
Rot. Bonds1

About 2-cycloheptylidene-2-(2-methylcyclohexen-1-yl)acetonitrile

2-cycloheptylidene-2-(2-methylcyclohexen-1-yl)acetonitrile (PubChem CID 121397019) has the molecular formula C16H23N and a molecular weight of 229.37 g/mol. Its IUPAC name is 2-cycloheptylidene-2-(2-methylcyclohexen-1-yl)acetonitrile.

Molecular Properties

Compound Name2-cycloheptylidene-2-(2-methylcyclohexen-1-yl)acetonitrile
PubChem CID121397019
Molecular FormulaC16H23N
Molecular Weight229.37 g/mol
Exact Mass229.18
IUPAC Name2-cycloheptylidene-2-(2-methylcyclohexen-1-yl)acetonitrile
SMILESCC1=C(C(C#N)=C2CCCCCC2)CCCC1
InChIInChI=1S/C16H23N/c1-13-8-6-7-11-15(13)16(12-17)14-9-4-2-3-5-10-14/h2-11H2,1H3
InChIKeyVJZRKWWEJASFAE-UHFFFAOYSA-N
XLogP5.05
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500229.37
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cycloheptylidene-2-(2-methylcyclohexen-1-yl)acetonitrile?
The IUPAC name of 2-cycloheptylidene-2-(2-methylcyclohexen-1-yl)acetonitrile (CID 121397019) is 2-cycloheptylidene-2-(2-methylcyclohexen-1-yl)acetonitrile.
What is the SMILES notation for 2-cycloheptylidene-2-(2-methylcyclohexen-1-yl)acetonitrile?
The canonical SMILES for 2-cycloheptylidene-2-(2-methylcyclohexen-1-yl)acetonitrile is CC1=C(C(C#N)=C2CCCCCC2)CCCC1.
What is the InChIKey of 2-cycloheptylidene-2-(2-methylcyclohexen-1-yl)acetonitrile?
The InChIKey is VJZRKWWEJASFAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N/c1-13-8-6-7-11-15(13)16(12-17)14-9-4-2-3-5-10-14/h2-11H2,1H3.
What are the key properties of 2-cycloheptylidene-2-(2-methylcyclohexen-1-yl)acetonitrile?
2-cycloheptylidene-2-(2-methylcyclohexen-1-yl)acetonitrile has a molecular weight of 229.37 g/mol, XLogP of 5.05, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cycloheptylidene-2-(2-methylcyclohexen-1-yl)acetonitrile is sourced from PubChem (CID 121397019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).