4-(5-methyl-3-pyridinyl)-4-oxobutanenitrile

C10H10N2O — CID 20522392

IUPAC4-(5-methyl-3-pyridinyl)-4-oxobutanenitrile
SMILESCc1cncc(C(=O)CCC#N)c1
InChIInChI=1S/C10H10N2O/c1-8-5-9(7-12-6-8)10(13)3-2-4-11/h5-7H,2-3H2,1H3
InChIKeyIFMWGQWYIXZVEQ-UHFFFAOYSA-N
MW174.20 g/mol
LogP1.88
Rot. Bonds3

About 4-(5-methyl-3-pyridinyl)-4-oxobutanenitrile

4-(5-methyl-3-pyridinyl)-4-oxobutanenitrile (PubChem CID 20522392) has the molecular formula C10H10N2O and a molecular weight of 174.20 g/mol. Its IUPAC name is 4-(5-methyl-3-pyridinyl)-4-oxobutanenitrile.

Molecular Properties

Compound Name4-(5-methyl-3-pyridinyl)-4-oxobutanenitrile
PubChem CID20522392
Molecular FormulaC10H10N2O
Molecular Weight174.20 g/mol
Exact Mass174.08
IUPAC Name4-(5-methyl-3-pyridinyl)-4-oxobutanenitrile
SMILESCc1cncc(C(=O)CCC#N)c1
InChIInChI=1S/C10H10N2O/c1-8-5-9(7-12-6-8)10(13)3-2-4-11/h5-7H,2-3H2,1H3
InChIKeyIFMWGQWYIXZVEQ-UHFFFAOYSA-N
XLogP1.88
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-methyl-3-pyridinyl)pentan-1-one
CID 115374044
4-amino-4-methyl-1-(5-methyl-3-pyridinyl)pentan-1-one
CID 116571374
2-(4-methylphenyl)-1-(5-methyl-3-pyridinyl)ethanone
CID 115373939
1-(5-methyl-3-pyridinyl)-4-phenylbutan-1-one
CID 105093184
1-(5-methyl-3-pyridinyl)-3-phenoxypropan-1-one
CID 115373880
1-(5-methyl-3-pyridinyl)-3-pyridin-3-ylpropan-1-one
CID 105122781
1-(5-methyl-3-pyridinyl)-3-thiophen-3-ylpropan-1-one
CID 105099908
3-acetyl-6-(5-methyl-3-pyridinyl)-6-oxohexanoic acid
CID 174497151
ethyl 3-(5-methyl-3-pyridinyl)-3-oxopropanoate
CID 142316844
1-(5-methyl-3-pyridinyl)-2-thiophen-3-ylethanone
CID 105091097
3-amino-4-methyl-1-(5-methyl-3-pyridinyl)pentan-1-one
CID 116606321
1-(5-methyl-3-pyridinyl)-2-propylsulfanylethanone
CID 115373986

Frequently Asked Questions

What is the IUPAC name of 4-(5-methyl-3-pyridinyl)-4-oxobutanenitrile?
The IUPAC name of 4-(5-methyl-3-pyridinyl)-4-oxobutanenitrile (CID 20522392) is 4-(5-methyl-3-pyridinyl)-4-oxobutanenitrile.
What is the SMILES notation for 4-(5-methyl-3-pyridinyl)-4-oxobutanenitrile?
The canonical SMILES for 4-(5-methyl-3-pyridinyl)-4-oxobutanenitrile is Cc1cncc(C(=O)CCC#N)c1.
What is the InChIKey of 4-(5-methyl-3-pyridinyl)-4-oxobutanenitrile?
The InChIKey is IFMWGQWYIXZVEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O/c1-8-5-9(7-12-6-8)10(13)3-2-4-11/h5-7H,2-3H2,1H3.
What are the key properties of 4-(5-methyl-3-pyridinyl)-4-oxobutanenitrile?
4-(5-methyl-3-pyridinyl)-4-oxobutanenitrile has a molecular weight of 174.20 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methyl-3-pyridinyl)-4-oxobutanenitrile is sourced from PubChem (CID 20522392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).