2-cyclohex-3-en-1-ylbenzonitrile

C13H13N — CID 66632923

IUPAC2-cyclohex-3-en-1-ylbenzonitrile
SMILESN#Cc1ccccc1C1CC=CCC1
InChIInChI=1S/C13H13N/c14-10-12-8-4-5-9-13(12)11-6-2-1-3-7-11/h1-2,4-5,8-9,11H,3,6-7H2
InChIKeyQIXMPFZMBFAXSH-UHFFFAOYSA-N
MW183.25 g/mol
LogP3.38
Rot. Bonds1

About 2-cyclohex-3-en-1-ylbenzonitrile

2-cyclohex-3-en-1-ylbenzonitrile (PubChem CID 66632923) has the molecular formula C13H13N and a molecular weight of 183.25 g/mol. Its IUPAC name is 2-cyclohex-3-en-1-ylbenzonitrile.

Molecular Properties

Compound Name2-cyclohex-3-en-1-ylbenzonitrile
PubChem CID66632923
Molecular FormulaC13H13N
Molecular Weight183.25 g/mol
Exact Mass183.10
IUPAC Name2-cyclohex-3-en-1-ylbenzonitrile
SMILESN#Cc1ccccc1C1CC=CCC1
InChIInChI=1S/C13H13N/c14-10-12-8-4-5-9-13(12)11-6-2-1-3-7-11/h1-2,4-5,8-9,11H,3,6-7H2
InChIKeyQIXMPFZMBFAXSH-UHFFFAOYSA-N
XLogP3.38
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 53.38
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-cyclohex-3-en-1-ylbenzonitrile?
The IUPAC name of 2-cyclohex-3-en-1-ylbenzonitrile (CID 66632923) is 2-cyclohex-3-en-1-ylbenzonitrile.
What is the SMILES notation for 2-cyclohex-3-en-1-ylbenzonitrile?
The canonical SMILES for 2-cyclohex-3-en-1-ylbenzonitrile is N#Cc1ccccc1C1CC=CCC1.
What is the InChIKey of 2-cyclohex-3-en-1-ylbenzonitrile?
The InChIKey is QIXMPFZMBFAXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N/c14-10-12-8-4-5-9-13(12)11-6-2-1-3-7-11/h1-2,4-5,8-9,11H,3,6-7H2.
What are the key properties of 2-cyclohex-3-en-1-ylbenzonitrile?
2-cyclohex-3-en-1-ylbenzonitrile has a molecular weight of 183.25 g/mol, XLogP of 3.38, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohex-3-en-1-ylbenzonitrile is sourced from PubChem (CID 66632923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).