2-(cyclohexen-1-yl)propanenitrile

C9H13N — CID 13087909

IUPAC2-(cyclohexen-1-yl)propanenitrile
SMILESCC(C#N)C1=CCCCC1
InChIInChI=1S/C9H13N/c1-8(7-10)9-5-3-2-4-6-9/h5,8H,2-4,6H2,1H3
InChIKeyAUQNPEXVYGXUHD-UHFFFAOYSA-N
MW135.21 g/mol
LogP2.65
Rot. Bonds1

About 2-(cyclohexen-1-yl)propanenitrile

2-(cyclohexen-1-yl)propanenitrile (PubChem CID 13087909) has the molecular formula C9H13N and a molecular weight of 135.21 g/mol. Its IUPAC name is 2-(cyclohexen-1-yl)propanenitrile.

Molecular Properties

Compound Name2-(cyclohexen-1-yl)propanenitrile
PubChem CID13087909
Molecular FormulaC9H13N
Molecular Weight135.21 g/mol
Exact Mass135.10
IUPAC Name2-(cyclohexen-1-yl)propanenitrile
SMILESCC(C#N)C1=CCCCC1
InChIInChI=1S/C9H13N/c1-8(7-10)9-5-3-2-4-6-9/h5,8H,2-4,6H2,1H3
InChIKeyAUQNPEXVYGXUHD-UHFFFAOYSA-N
XLogP2.65
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
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 2-(cyclohexen-1-yl)propanenitrile?
The IUPAC name of 2-(cyclohexen-1-yl)propanenitrile (CID 13087909) is 2-(cyclohexen-1-yl)propanenitrile.
What is the SMILES notation for 2-(cyclohexen-1-yl)propanenitrile?
The canonical SMILES for 2-(cyclohexen-1-yl)propanenitrile is CC(C#N)C1=CCCCC1.
What is the InChIKey of 2-(cyclohexen-1-yl)propanenitrile?
The InChIKey is AUQNPEXVYGXUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N/c1-8(7-10)9-5-3-2-4-6-9/h5,8H,2-4,6H2,1H3.
What are the key properties of 2-(cyclohexen-1-yl)propanenitrile?
2-(cyclohexen-1-yl)propanenitrile has a molecular weight of 135.21 g/mol, XLogP of 2.65, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexen-1-yl)propanenitrile is sourced from PubChem (CID 13087909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).