2-methyl-3-methylidene-5-prop-1-en-2-ylcyclohexane-1-carbonitrile

C12H17N — CID 58281611

IUPAC2-methyl-3-methylidene-5-prop-1-en-2-ylcyclohexane-1-carbonitrile
SMILESC=C(C)C1CC(=C)C(C)C(C#N)C1
InChIInChI=1S/C12H17N/c1-8(2)11-5-9(3)10(4)12(6-11)7-13/h10-12H,1,3,5-6H2,2,4H3
InChIKeyVVNAWGMETNPDDK-UHFFFAOYSA-N
MW175.27 g/mol
LogP3.30
Rot. Bonds1

About 2-methyl-3-methylidene-5-prop-1-en-2-ylcyclohexane-1-carbonitrile

2-methyl-3-methylidene-5-prop-1-en-2-ylcyclohexane-1-carbonitrile (PubChem CID 58281611) has the molecular formula C12H17N and a molecular weight of 175.27 g/mol. Its IUPAC name is 2-methyl-3-methylidene-5-prop-1-en-2-ylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name2-methyl-3-methylidene-5-prop-1-en-2-ylcyclohexane-1-carbonitrile
PubChem CID58281611
Molecular FormulaC12H17N
Molecular Weight175.27 g/mol
Exact Mass175.14
IUPAC Name2-methyl-3-methylidene-5-prop-1-en-2-ylcyclohexane-1-carbonitrile
SMILESC=C(C)C1CC(=C)C(C)C(C#N)C1
InChIInChI=1S/C12H17N/c1-8(2)11-5-9(3)10(4)12(6-11)7-13/h10-12H,1,3,5-6H2,2,4H3
InChIKeyVVNAWGMETNPDDK-UHFFFAOYSA-N
XLogP3.30
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.27
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-methylidene-5-prop-1-en-2-ylcyclohexane-1-carbonitrile?
The IUPAC name of 2-methyl-3-methylidene-5-prop-1-en-2-ylcyclohexane-1-carbonitrile (CID 58281611) is 2-methyl-3-methylidene-5-prop-1-en-2-ylcyclohexane-1-carbonitrile.
What is the SMILES notation for 2-methyl-3-methylidene-5-prop-1-en-2-ylcyclohexane-1-carbonitrile?
The canonical SMILES for 2-methyl-3-methylidene-5-prop-1-en-2-ylcyclohexane-1-carbonitrile is C=C(C)C1CC(=C)C(C)C(C#N)C1.
What is the InChIKey of 2-methyl-3-methylidene-5-prop-1-en-2-ylcyclohexane-1-carbonitrile?
The InChIKey is VVNAWGMETNPDDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N/c1-8(2)11-5-9(3)10(4)12(6-11)7-13/h10-12H,1,3,5-6H2,2,4H3.
What are the key properties of 2-methyl-3-methylidene-5-prop-1-en-2-ylcyclohexane-1-carbonitrile?
2-methyl-3-methylidene-5-prop-1-en-2-ylcyclohexane-1-carbonitrile has a molecular weight of 175.27 g/mol, XLogP of 3.30, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-methylidene-5-prop-1-en-2-ylcyclohexane-1-carbonitrile is sourced from PubChem (CID 58281611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).