3-(5-methyl-2-oxoazepan-1-yl)propanenitrile

C10H16N2O — CID 24789350

IUPAC3-(5-methyl-2-oxoazepan-1-yl)propanenitrile
SMILESCC1CCC(=O)N(CCC#N)CC1
InChIInChI=1S/C10H16N2O/c1-9-3-4-10(13)12(8-5-9)7-2-6-11/h9H,2-5,7-8H2,1H3
InChIKeyYLDYKMZOXFPBBL-UHFFFAOYSA-N
MW180.25 g/mol
LogP1.55
Rot. Bonds2

About 3-(5-methyl-2-oxoazepan-1-yl)propanenitrile

3-(5-methyl-2-oxoazepan-1-yl)propanenitrile (PubChem CID 24789350) has the molecular formula C10H16N2O and a molecular weight of 180.25 g/mol. Its IUPAC name is 3-(5-methyl-2-oxoazepan-1-yl)propanenitrile.

Molecular Properties

Compound Name3-(5-methyl-2-oxoazepan-1-yl)propanenitrile
PubChem CID24789350
Molecular FormulaC10H16N2O
Molecular Weight180.25 g/mol
Exact Mass180.13
IUPAC Name3-(5-methyl-2-oxoazepan-1-yl)propanenitrile
SMILESCC1CCC(=O)N(CCC#N)CC1
InChIInChI=1S/C10H16N2O/c1-9-3-4-10(13)12(8-5-9)7-2-6-11/h9H,2-5,7-8H2,1H3
InChIKeyYLDYKMZOXFPBBL-UHFFFAOYSA-N
XLogP1.55
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-2-oxoazepan-1-yl)propanenitrile?
The IUPAC name of 3-(5-methyl-2-oxoazepan-1-yl)propanenitrile (CID 24789350) is 3-(5-methyl-2-oxoazepan-1-yl)propanenitrile.
What is the SMILES notation for 3-(5-methyl-2-oxoazepan-1-yl)propanenitrile?
The canonical SMILES for 3-(5-methyl-2-oxoazepan-1-yl)propanenitrile is CC1CCC(=O)N(CCC#N)CC1.
What is the InChIKey of 3-(5-methyl-2-oxoazepan-1-yl)propanenitrile?
The InChIKey is YLDYKMZOXFPBBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O/c1-9-3-4-10(13)12(8-5-9)7-2-6-11/h9H,2-5,7-8H2,1H3.
What are the key properties of 3-(5-methyl-2-oxoazepan-1-yl)propanenitrile?
3-(5-methyl-2-oxoazepan-1-yl)propanenitrile has a molecular weight of 180.25 g/mol, XLogP of 1.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-2-oxoazepan-1-yl)propanenitrile is sourced from PubChem (CID 24789350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).