3-methyl-6-oxo-6-piperidin-2-ylhexanenitrile

C12H20N2O — CID 123460973

IUPAC3-methyl-6-oxo-6-piperidin-2-ylhexanenitrile
SMILESCC(CC#N)CCC(=O)C1CCCCN1
InChIInChI=1S/C12H20N2O/c1-10(7-8-13)5-6-12(15)11-4-2-3-9-14-11/h10-11,14H,2-7,9H2,1H3
InChIKeyJYEPEXBOIQGOLY-UHFFFAOYSA-N
MW208.30 g/mol
LogP2.03
Rot. Bonds5

About 3-methyl-6-oxo-6-piperidin-2-ylhexanenitrile

3-methyl-6-oxo-6-piperidin-2-ylhexanenitrile (PubChem CID 123460973) has the molecular formula C12H20N2O and a molecular weight of 208.30 g/mol. Its IUPAC name is 3-methyl-6-oxo-6-piperidin-2-ylhexanenitrile.

Molecular Properties

Compound Name3-methyl-6-oxo-6-piperidin-2-ylhexanenitrile
PubChem CID123460973
Molecular FormulaC12H20N2O
Molecular Weight208.30 g/mol
Exact Mass208.16
IUPAC Name3-methyl-6-oxo-6-piperidin-2-ylhexanenitrile
SMILESCC(CC#N)CCC(=O)C1CCCCN1
InChIInChI=1S/C12H20N2O/c1-10(7-8-13)5-6-12(15)11-4-2-3-9-14-11/h10-11,14H,2-7,9H2,1H3
InChIKeyJYEPEXBOIQGOLY-UHFFFAOYSA-N
XLogP2.03
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-ethylsulfonyl-1-piperidin-2-ylpropan-1-one
CID 106736095
cyanomethyl piperidine-2-carboxylate
CID 141438271
1-pyrrolidin-2-ylbutan-1-one
CID 54066710
N-(cyanomethyl)azocane-2-carboxamide
CID 130491299
4-methyl-5-(piperidine-2-carbonylamino)pentanoic acid
CID 82688811
4-ethylsulfonyl-1-piperidin-2-ylbutan-1-one
CID 116547815
(2S)-N-(2-cyanoethyl)-N-(2-methylpropyl)piperidine-2-carboxamide
CID 93375201
N-(1-cyanobutan-2-yl)pyrrolidine-2-carboxamide
CID 62647796
2-bromo-1-piperidin-2-ylethanone;hydrobromide
CID 140676583
2-cyclopropyl-1-piperidin-2-ylethanone
CID 119030480
N-(2-cyanopropyl)-N-methylazepane-2-carboxamide
CID 64563051
1-[(2S)-pyrrolidin-2-yl]heptadecan-1-one
CID 90355847

Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-oxo-6-piperidin-2-ylhexanenitrile?
The IUPAC name of 3-methyl-6-oxo-6-piperidin-2-ylhexanenitrile (CID 123460973) is 3-methyl-6-oxo-6-piperidin-2-ylhexanenitrile.
What is the SMILES notation for 3-methyl-6-oxo-6-piperidin-2-ylhexanenitrile?
The canonical SMILES for 3-methyl-6-oxo-6-piperidin-2-ylhexanenitrile is CC(CC#N)CCC(=O)C1CCCCN1.
What is the InChIKey of 3-methyl-6-oxo-6-piperidin-2-ylhexanenitrile?
The InChIKey is JYEPEXBOIQGOLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O/c1-10(7-8-13)5-6-12(15)11-4-2-3-9-14-11/h10-11,14H,2-7,9H2,1H3.
What are the key properties of 3-methyl-6-oxo-6-piperidin-2-ylhexanenitrile?
3-methyl-6-oxo-6-piperidin-2-ylhexanenitrile has a molecular weight of 208.30 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-oxo-6-piperidin-2-ylhexanenitrile is sourced from PubChem (CID 123460973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).