2-(4-methyl-2-oxopentyl)pyridine-4-carbonitrile

C12H14N2O — CID 157147988

IUPAC2-(4-methyl-2-oxopentyl)pyridine-4-carbonitrile
SMILESCC(C)CC(=O)Cc1cc(C#N)ccn1
InChIInChI=1S/C12H14N2O/c1-9(2)5-12(15)7-11-6-10(8-13)3-4-14-11/h3-4,6,9H,5,7H2,1-2H3
InChIKeyPPQCDCITCSBOOI-UHFFFAOYSA-N
MW202.26 g/mol
LogP2.11
Rot. Bonds4

About 2-(4-methyl-2-oxopentyl)pyridine-4-carbonitrile

2-(4-methyl-2-oxopentyl)pyridine-4-carbonitrile (PubChem CID 157147988) has the molecular formula C12H14N2O and a molecular weight of 202.26 g/mol. Its IUPAC name is 2-(4-methyl-2-oxopentyl)pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-(4-methyl-2-oxopentyl)pyridine-4-carbonitrile
PubChem CID157147988
Molecular FormulaC12H14N2O
Molecular Weight202.26 g/mol
Exact Mass202.11
IUPAC Name2-(4-methyl-2-oxopentyl)pyridine-4-carbonitrile
SMILESCC(C)CC(=O)Cc1cc(C#N)ccn1
InChIInChI=1S/C12H14N2O/c1-9(2)5-12(15)7-11-6-10(8-13)3-4-14-11/h3-4,6,9H,5,7H2,1-2H3
InChIKeyPPQCDCITCSBOOI-UHFFFAOYSA-N
XLogP2.11
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-cyano-2-pyridinyl)methyl]-N-methylacetamide
CID 178152271
ethyl 3-(4-cyano-2-pyridinyl)propanoate
CID 67528036
2-(3-methylbut-3-enyl)pyridine-4-carbonitrile
CID 10654779
2-(2-methylpropylamino)pyridine-4-carbonitrile
CID 24707878
2-[(4-cyano-2-pyridinyl)amino]butanoic acid
CID 43470148
4-cyano-N,N-di(propan-2-yl)pyridine-2-carboxamide
CID 11031719
4-cyano-N-(4-methylpentyl)pyridine-2-carboxamide
CID 115116900
2-[(2S)-3-oxopentan-2-yl]sulfanylpyridine-4-carbonitrile
CID 97313043
5-[(4-cyano-2-pyridinyl)methyl]-3-methyl-N-[3-(3-methylbutanoyl)phenyl]-1,2-thiazole-4-carboxamide
CID 160734884
3-(3-methylbutanoyl)benzonitrile
CID 58853951
2-[2-[phenyl(propan-2-yl)phosphoryl]ethyl]pyridine-4-carbonitrile
CID 169100395
2-[butan-2-yl(methyl)amino]pyridine-4-carbonitrile
CID 43273063

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-2-oxopentyl)pyridine-4-carbonitrile?
The IUPAC name of 2-(4-methyl-2-oxopentyl)pyridine-4-carbonitrile (CID 157147988) is 2-(4-methyl-2-oxopentyl)pyridine-4-carbonitrile.
What is the SMILES notation for 2-(4-methyl-2-oxopentyl)pyridine-4-carbonitrile?
The canonical SMILES for 2-(4-methyl-2-oxopentyl)pyridine-4-carbonitrile is CC(C)CC(=O)Cc1cc(C#N)ccn1.
What is the InChIKey of 2-(4-methyl-2-oxopentyl)pyridine-4-carbonitrile?
The InChIKey is PPQCDCITCSBOOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O/c1-9(2)5-12(15)7-11-6-10(8-13)3-4-14-11/h3-4,6,9H,5,7H2,1-2H3.
What are the key properties of 2-(4-methyl-2-oxopentyl)pyridine-4-carbonitrile?
2-(4-methyl-2-oxopentyl)pyridine-4-carbonitrile has a molecular weight of 202.26 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-2-oxopentyl)pyridine-4-carbonitrile is sourced from PubChem (CID 157147988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).