1-(3-methylbutyl)-6-oxopiperidine-3-carbonitrile

C11H18N2O — CID 116837809

IUPAC1-(3-methylbutyl)-6-oxopiperidine-3-carbonitrile
SMILESCC(C)CCN1CC(C#N)CCC1=O
InChIInChI=1S/C11H18N2O/c1-9(2)5-6-13-8-10(7-12)3-4-11(13)14/h9-10H,3-6,8H2,1-2H3
InChIKeyJWXNRLLJCADPJJ-UHFFFAOYSA-N
MW194.28 g/mol
LogP1.79
Rot. Bonds3

About 1-(3-methylbutyl)-6-oxopiperidine-3-carbonitrile

1-(3-methylbutyl)-6-oxopiperidine-3-carbonitrile (PubChem CID 116837809) has the molecular formula C11H18N2O and a molecular weight of 194.28 g/mol. Its IUPAC name is 1-(3-methylbutyl)-6-oxopiperidine-3-carbonitrile.

Molecular Properties

Compound Name1-(3-methylbutyl)-6-oxopiperidine-3-carbonitrile
PubChem CID116837809
Molecular FormulaC11H18N2O
Molecular Weight194.28 g/mol
Exact Mass194.14
IUPAC Name1-(3-methylbutyl)-6-oxopiperidine-3-carbonitrile
SMILESCC(C)CCN1CC(C#N)CCC1=O
InChIInChI=1S/C11H18N2O/c1-9(2)5-6-13-8-10(7-12)3-4-11(13)14/h9-10H,3-6,8H2,1-2H3
InChIKeyJWXNRLLJCADPJJ-UHFFFAOYSA-N
XLogP1.79
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.28
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(3-methylbutyl)-6-oxopiperidine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-methylbutyl)piperidine-2,5-dione
CID 83696753
1-[2-(5-chlorothiophen-2-yl)ethyl]-6-oxopiperidine-3-carbonitrile
CID 116837824
1-[2-(2,4-difluorophenyl)ethyl]-6-oxopiperidine-3-carbonitrile
CID 116837830
1-[2-(2-bromophenoxy)ethyl]-6-oxopiperidine-3-carbonitrile
CID 116820351
1-[(2,4-dimethylphenyl)methyl]-6-oxopiperidine-3-carbonitrile
CID 116837935
1-[2-(1-benzofuran-3-yl)ethyl]-6-oxopiperidine-3-carbonitrile
CID 116837850
5-propan-2-yl-1-propylpiperidin-2-one
CID 139951370
1-butyl-5-(2-methylpropyl)piperidin-2-one
CID 139951244
4-amino-1-(3-methylbutyl)piperidin-2-one
CID 83636424
1-(3-methylbutyl)azepane-4-carbonitrile
CID 118000507
1-[(5-bromo-2-methoxyphenyl)methyl]-6-oxopiperidine-3-carbonitrile
CID 116837942
1-[(3-fluoro-4-methoxyphenyl)methyl]-6-oxopiperidine-3-carbonitrile
CID 116837933

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutyl)-6-oxopiperidine-3-carbonitrile?
The IUPAC name of 1-(3-methylbutyl)-6-oxopiperidine-3-carbonitrile (CID 116837809) is 1-(3-methylbutyl)-6-oxopiperidine-3-carbonitrile.
What is the SMILES notation for 1-(3-methylbutyl)-6-oxopiperidine-3-carbonitrile?
The canonical SMILES for 1-(3-methylbutyl)-6-oxopiperidine-3-carbonitrile is CC(C)CCN1CC(C#N)CCC1=O.
What is the InChIKey of 1-(3-methylbutyl)-6-oxopiperidine-3-carbonitrile?
The InChIKey is JWXNRLLJCADPJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O/c1-9(2)5-6-13-8-10(7-12)3-4-11(13)14/h9-10H,3-6,8H2,1-2H3.
What are the key properties of 1-(3-methylbutyl)-6-oxopiperidine-3-carbonitrile?
1-(3-methylbutyl)-6-oxopiperidine-3-carbonitrile has a molecular weight of 194.28 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutyl)-6-oxopiperidine-3-carbonitrile is sourced from PubChem (CID 116837809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).