3-(azepan-1-yl)cyclopentane-1-carbonitrile

C12H20N2 — CID 66606492

IUPAC3-(azepan-1-yl)cyclopentane-1-carbonitrile
SMILESN#CC1CCC(N2CCCCCC2)C1
InChIInChI=1S/C12H20N2/c13-10-11-5-6-12(9-11)14-7-3-1-2-4-8-14/h11-12H,1-9H2
InChIKeyQLFJCFGLARSWEN-UHFFFAOYSA-N
MW192.31 g/mol
LogP2.55
Rot. Bonds1

About 3-(azepan-1-yl)cyclopentane-1-carbonitrile

3-(azepan-1-yl)cyclopentane-1-carbonitrile (PubChem CID 66606492) has the molecular formula C12H20N2 and a molecular weight of 192.31 g/mol. Its IUPAC name is 3-(azepan-1-yl)cyclopentane-1-carbonitrile.

Molecular Properties

Compound Name3-(azepan-1-yl)cyclopentane-1-carbonitrile
PubChem CID66606492
Molecular FormulaC12H20N2
Molecular Weight192.31 g/mol
Exact Mass192.16
IUPAC Name3-(azepan-1-yl)cyclopentane-1-carbonitrile
SMILESN#CC1CCC(N2CCCCCC2)C1
InChIInChI=1S/C12H20N2/c13-10-11-5-6-12(9-11)14-7-3-1-2-4-8-14/h11-12H,1-9H2
InChIKeyQLFJCFGLARSWEN-UHFFFAOYSA-N
XLogP2.55
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.31
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-yl)cyclopentane-1-carbonitrile?
The IUPAC name of 3-(azepan-1-yl)cyclopentane-1-carbonitrile (CID 66606492) is 3-(azepan-1-yl)cyclopentane-1-carbonitrile.
What is the SMILES notation for 3-(azepan-1-yl)cyclopentane-1-carbonitrile?
The canonical SMILES for 3-(azepan-1-yl)cyclopentane-1-carbonitrile is N#CC1CCC(N2CCCCCC2)C1.
What is the InChIKey of 3-(azepan-1-yl)cyclopentane-1-carbonitrile?
The InChIKey is QLFJCFGLARSWEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2/c13-10-11-5-6-12(9-11)14-7-3-1-2-4-8-14/h11-12H,1-9H2.
What are the key properties of 3-(azepan-1-yl)cyclopentane-1-carbonitrile?
3-(azepan-1-yl)cyclopentane-1-carbonitrile has a molecular weight of 192.31 g/mol, XLogP of 2.55, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-yl)cyclopentane-1-carbonitrile is sourced from PubChem (CID 66606492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).