3-(azepan-1-yl)-3-oxopropanenitrile

C9H14N2O — CID 534348

IUPAC3-(azepan-1-yl)-3-oxopropanenitrile
SMILESN#CCC(=O)N1CCCCCC1
InChIInChI=1S/C9H14N2O/c10-6-5-9(12)11-7-3-1-2-4-8-11/h1-5,7-8H2
InChIKeyRQFYTYZQYOWZRM-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.30
Rot. Bonds1

About 3-(azepan-1-yl)-3-oxopropanenitrile

3-(azepan-1-yl)-3-oxopropanenitrile (PubChem CID 534348) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is 3-(azepan-1-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(azepan-1-yl)-3-oxopropanenitrile
PubChem CID534348
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC Name3-(azepan-1-yl)-3-oxopropanenitrile
SMILESN#CCC(=O)N1CCCCCC1
InChIInChI=1S/C9H14N2O/c10-6-5-9(12)11-7-3-1-2-4-8-11/h1-5,7-8H2
InChIKeyRQFYTYZQYOWZRM-UHFFFAOYSA-N
XLogP1.30
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.30
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)-3-oxopropanenitrile?
The IUPAC name of 3-(azepan-1-yl)-3-oxopropanenitrile (CID 534348) is 3-(azepan-1-yl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(azepan-1-yl)-3-oxopropanenitrile?
The canonical SMILES for 3-(azepan-1-yl)-3-oxopropanenitrile is N#CCC(=O)N1CCCCCC1.
What is the InChIKey of 3-(azepan-1-yl)-3-oxopropanenitrile?
The InChIKey is RQFYTYZQYOWZRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O/c10-6-5-9(12)11-7-3-1-2-4-8-11/h1-5,7-8H2.
What are the key properties of 3-(azepan-1-yl)-3-oxopropanenitrile?
3-(azepan-1-yl)-3-oxopropanenitrile has a molecular weight of 166.22 g/mol, XLogP of 1.30, 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)-3-oxopropanenitrile is sourced from PubChem (CID 534348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).