1,3-dimethylcyclohex-2-ene-1-carbonitrile

C9H13N — CID 13202021

IUPAC1,3-dimethylcyclohex-2-ene-1-carbonitrile
SMILESCC1=CC(C)(C#N)CCC1
InChIInChI=1S/C9H13N/c1-8-4-3-5-9(2,6-8)7-10/h6H,3-5H2,1-2H3
InChIKeyYHFKGXLJIZOYEH-UHFFFAOYSA-N
MW135.21 g/mol
LogP2.65
Rot. Bonds

About 1,3-dimethylcyclohex-2-ene-1-carbonitrile

1,3-dimethylcyclohex-2-ene-1-carbonitrile (PubChem CID 13202021) has the molecular formula C9H13N and a molecular weight of 135.21 g/mol. Its IUPAC name is 1,3-dimethylcyclohex-2-ene-1-carbonitrile.

Molecular Properties

Compound Name1,3-dimethylcyclohex-2-ene-1-carbonitrile
PubChem CID13202021
Molecular FormulaC9H13N
Molecular Weight135.21 g/mol
Exact Mass135.10
IUPAC Name1,3-dimethylcyclohex-2-ene-1-carbonitrile
SMILESCC1=CC(C)(C#N)CCC1
InChIInChI=1S/C9H13N/c1-8-4-3-5-9(2,6-8)7-10/h6H,3-5H2,1-2H3
InChIKeyYHFKGXLJIZOYEH-UHFFFAOYSA-N
XLogP2.65
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.21
LogP ≤ 52.65
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 1,3-dimethylcyclohex-2-ene-1-carbonitrile?
The IUPAC name of 1,3-dimethylcyclohex-2-ene-1-carbonitrile (CID 13202021) is 1,3-dimethylcyclohex-2-ene-1-carbonitrile.
What is the SMILES notation for 1,3-dimethylcyclohex-2-ene-1-carbonitrile?
The canonical SMILES for 1,3-dimethylcyclohex-2-ene-1-carbonitrile is CC1=CC(C)(C#N)CCC1.
What is the InChIKey of 1,3-dimethylcyclohex-2-ene-1-carbonitrile?
The InChIKey is YHFKGXLJIZOYEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N/c1-8-4-3-5-9(2,6-8)7-10/h6H,3-5H2,1-2H3.
What are the key properties of 1,3-dimethylcyclohex-2-ene-1-carbonitrile?
1,3-dimethylcyclohex-2-ene-1-carbonitrile has a molecular weight of 135.21 g/mol, XLogP of 2.65, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethylcyclohex-2-ene-1-carbonitrile is sourced from PubChem (CID 13202021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).