4-(azetidin-1-yl)cyclohex-2-ene-1-carbonitrile

C10H14N2 — CID 174674752

IUPAC4-(azetidin-1-yl)cyclohex-2-ene-1-carbonitrile
SMILESN#CC1C=CC(N2CCC2)CC1
InChIInChI=1S/C10H14N2/c11-8-9-2-4-10(5-3-9)12-6-1-7-12/h2,4,9-10H,1,3,5-7H2
InChIKeyKFEMJJAVVBCWNT-UHFFFAOYSA-N
MW162.24 g/mol
LogP1.55
Rot. Bonds1

About 4-(azetidin-1-yl)cyclohex-2-ene-1-carbonitrile

4-(azetidin-1-yl)cyclohex-2-ene-1-carbonitrile (PubChem CID 174674752) has the molecular formula C10H14N2 and a molecular weight of 162.24 g/mol. Its IUPAC name is 4-(azetidin-1-yl)cyclohex-2-ene-1-carbonitrile.

Molecular Properties

Compound Name4-(azetidin-1-yl)cyclohex-2-ene-1-carbonitrile
PubChem CID174674752
Molecular FormulaC10H14N2
Molecular Weight162.24 g/mol
Exact Mass162.12
IUPAC Name4-(azetidin-1-yl)cyclohex-2-ene-1-carbonitrile
SMILESN#CC1C=CC(N2CCC2)CC1
InChIInChI=1S/C10H14N2/c11-8-9-2-4-10(5-3-9)12-6-1-7-12/h2,4,9-10H,1,3,5-7H2
InChIKeyKFEMJJAVVBCWNT-UHFFFAOYSA-N
XLogP1.55
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.24
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4-(azetidin-1-yl)cyclohex-2-ene-1-carbonitrile?
The IUPAC name of 4-(azetidin-1-yl)cyclohex-2-ene-1-carbonitrile (CID 174674752) is 4-(azetidin-1-yl)cyclohex-2-ene-1-carbonitrile.
What is the SMILES notation for 4-(azetidin-1-yl)cyclohex-2-ene-1-carbonitrile?
The canonical SMILES for 4-(azetidin-1-yl)cyclohex-2-ene-1-carbonitrile is N#CC1C=CC(N2CCC2)CC1.
What is the InChIKey of 4-(azetidin-1-yl)cyclohex-2-ene-1-carbonitrile?
The InChIKey is KFEMJJAVVBCWNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2/c11-8-9-2-4-10(5-3-9)12-6-1-7-12/h2,4,9-10H,1,3,5-7H2.
What are the key properties of 4-(azetidin-1-yl)cyclohex-2-ene-1-carbonitrile?
4-(azetidin-1-yl)cyclohex-2-ene-1-carbonitrile has a molecular weight of 162.24 g/mol, XLogP of 1.55, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azetidin-1-yl)cyclohex-2-ene-1-carbonitrile is sourced from PubChem (CID 174674752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).