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

C13H20N2 — CID 151253257

IUPAC4-(azepan-1-yl)cyclohex-2-ene-1-carbonitrile
SMILESN#CC1C=CC(N2CCCCCC2)CC1
InChIInChI=1S/C13H20N2/c14-11-12-5-7-13(8-6-12)15-9-3-1-2-4-10-15/h5,7,12-13H,1-4,6,8-10H2
InChIKeyNSUBDUXWIFMOSS-UHFFFAOYSA-N
MW204.32 g/mol
LogP2.72
Rot. Bonds1

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

4-(azepan-1-yl)cyclohex-2-ene-1-carbonitrile (PubChem CID 151253257) has the molecular formula C13H20N2 and a molecular weight of 204.32 g/mol. Its IUPAC name is 4-(azepan-1-yl)cyclohex-2-ene-1-carbonitrile.

Molecular Properties

Compound Name4-(azepan-1-yl)cyclohex-2-ene-1-carbonitrile
PubChem CID151253257
Molecular FormulaC13H20N2
Molecular Weight204.32 g/mol
Exact Mass204.16
IUPAC Name4-(azepan-1-yl)cyclohex-2-ene-1-carbonitrile
SMILESN#CC1C=CC(N2CCCCCC2)CC1
InChIInChI=1S/C13H20N2/c14-11-12-5-7-13(8-6-12)15-9-3-1-2-4-10-15/h5,7,12-13H,1-4,6,8-10H2
InChIKeyNSUBDUXWIFMOSS-UHFFFAOYSA-N
XLogP2.72
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.32
LogP ≤ 52.72
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-(azepan-1-yl)cyclohex-2-ene-1-carbonitrile?
The IUPAC name of 4-(azepan-1-yl)cyclohex-2-ene-1-carbonitrile (CID 151253257) is 4-(azepan-1-yl)cyclohex-2-ene-1-carbonitrile.
What is the SMILES notation for 4-(azepan-1-yl)cyclohex-2-ene-1-carbonitrile?
The canonical SMILES for 4-(azepan-1-yl)cyclohex-2-ene-1-carbonitrile is N#CC1C=CC(N2CCCCCC2)CC1.
What is the InChIKey of 4-(azepan-1-yl)cyclohex-2-ene-1-carbonitrile?
The InChIKey is NSUBDUXWIFMOSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2/c14-11-12-5-7-13(8-6-12)15-9-3-1-2-4-10-15/h5,7,12-13H,1-4,6,8-10H2.
What are the key properties of 4-(azepan-1-yl)cyclohex-2-ene-1-carbonitrile?
4-(azepan-1-yl)cyclohex-2-ene-1-carbonitrile has a molecular weight of 204.32 g/mol, XLogP of 2.72, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)cyclohex-2-ene-1-carbonitrile is sourced from PubChem (CID 151253257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).