2-methyl-3-oxo-2-(pyridin-2-ylmethyl)butanenitrile

C11H12N2O — CID 130514083

IUPAC2-methyl-3-oxo-2-(pyridin-2-ylmethyl)butanenitrile
SMILESCC(=O)C(C)(C#N)Cc1ccccn1
InChIInChI=1S/C11H12N2O/c1-9(14)11(2,8-12)7-10-5-3-4-6-13-10/h3-6H,7H2,1-2H3
InChIKeyQQVPGVATELUKJX-UHFFFAOYSA-N
MW188.23 g/mol
LogP1.74
Rot. Bonds3

About 2-methyl-3-oxo-2-(pyridin-2-ylmethyl)butanenitrile

2-methyl-3-oxo-2-(pyridin-2-ylmethyl)butanenitrile (PubChem CID 130514083) has the molecular formula C11H12N2O and a molecular weight of 188.23 g/mol. Its IUPAC name is 2-methyl-3-oxo-2-(pyridin-2-ylmethyl)butanenitrile.

Molecular Properties

Compound Name2-methyl-3-oxo-2-(pyridin-2-ylmethyl)butanenitrile
PubChem CID130514083
Molecular FormulaC11H12N2O
Molecular Weight188.23 g/mol
Exact Mass188.09
IUPAC Name2-methyl-3-oxo-2-(pyridin-2-ylmethyl)butanenitrile
SMILESCC(=O)C(C)(C#N)Cc1ccccn1
InChIInChI=1S/C11H12N2O/c1-9(14)11(2,8-12)7-10-5-3-4-6-13-10/h3-6H,7H2,1-2H3
InChIKeyQQVPGVATELUKJX-UHFFFAOYSA-N
XLogP1.74
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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2-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-oxobutanenitrile
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2-methyl-2-(pyridin-2-ylmethyl)pentanoic acid
CID 79426104
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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-oxo-2-(pyridin-2-ylmethyl)butanenitrile?
The IUPAC name of 2-methyl-3-oxo-2-(pyridin-2-ylmethyl)butanenitrile (CID 130514083) is 2-methyl-3-oxo-2-(pyridin-2-ylmethyl)butanenitrile.
What is the SMILES notation for 2-methyl-3-oxo-2-(pyridin-2-ylmethyl)butanenitrile?
The canonical SMILES for 2-methyl-3-oxo-2-(pyridin-2-ylmethyl)butanenitrile is CC(=O)C(C)(C#N)Cc1ccccn1.
What is the InChIKey of 2-methyl-3-oxo-2-(pyridin-2-ylmethyl)butanenitrile?
The InChIKey is QQVPGVATELUKJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O/c1-9(14)11(2,8-12)7-10-5-3-4-6-13-10/h3-6H,7H2,1-2H3.
What are the key properties of 2-methyl-3-oxo-2-(pyridin-2-ylmethyl)butanenitrile?
2-methyl-3-oxo-2-(pyridin-2-ylmethyl)butanenitrile has a molecular weight of 188.23 g/mol, XLogP of 1.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-oxo-2-(pyridin-2-ylmethyl)butanenitrile is sourced from PubChem (CID 130514083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).