3-oxo-4-pyridin-4-ylbutanenitrile

C9H8N2O — CID 57109243

IUPAC3-oxo-4-pyridin-4-ylbutanenitrile
SMILESN#CCC(=O)Cc1ccncc1
InChIInChI=1S/C9H8N2O/c10-4-1-9(12)7-8-2-5-11-6-3-8/h2-3,5-6H,1,7H2
InChIKeyNLQSACCTHHAUTA-UHFFFAOYSA-N
MW160.18 g/mol
LogP1.11
Rot. Bonds3

About 3-oxo-4-pyridin-4-ylbutanenitrile

3-oxo-4-pyridin-4-ylbutanenitrile (PubChem CID 57109243) has the molecular formula C9H8N2O and a molecular weight of 160.18 g/mol. Its IUPAC name is 3-oxo-4-pyridin-4-ylbutanenitrile.

Molecular Properties

Compound Name3-oxo-4-pyridin-4-ylbutanenitrile
PubChem CID57109243
Molecular FormulaC9H8N2O
Molecular Weight160.18 g/mol
Exact Mass160.06
IUPAC Name3-oxo-4-pyridin-4-ylbutanenitrile
SMILESN#CCC(=O)Cc1ccncc1
InChIInChI=1S/C9H8N2O/c10-4-1-9(12)7-8-2-5-11-6-3-8/h2-3,5-6H,1,7H2
InChIKeyNLQSACCTHHAUTA-UHFFFAOYSA-N
XLogP1.11
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.18
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-tert-butylphenyl)-3-oxobutanenitrile
CID 82078625
bis(2-cyanoacetic acid);4-pyridin-4-ylpyridine
CID 139075598
1-(4-fluorophenyl)-3-pyridin-4-ylpropan-2-one
CID 62551750
5-amino-1-pyridin-4-ylpentan-2-one
CID 116553409
1-(dimethylamino)-3-pyridin-4-ylpropan-2-one
CID 79078210
1-(2-bromophenyl)-3-pyridin-4-ylpropan-2-one
CID 62551928
1-(4-hydroxyphenyl)-2-pyridin-4-ylethanone
CID 22707004
1-(5-bromo-3-pyridinyl)-3-pyridin-4-ylpropan-2-one
CID 104798805
1-(4-methylphenyl)-2-pyridin-4-ylethanone
CID 11367827
N-methylidene-2-pyridin-4-ylacetamide
CID 163641230
1,1-difluoro-3-pyridin-4-ylpropan-2-one
CID 112699124
N,2-dipyridin-4-ylacetamide
CID 110468100

Frequently Asked Questions

What is the IUPAC name of 3-oxo-4-pyridin-4-ylbutanenitrile?
The IUPAC name of 3-oxo-4-pyridin-4-ylbutanenitrile (CID 57109243) is 3-oxo-4-pyridin-4-ylbutanenitrile.
What is the SMILES notation for 3-oxo-4-pyridin-4-ylbutanenitrile?
The canonical SMILES for 3-oxo-4-pyridin-4-ylbutanenitrile is N#CCC(=O)Cc1ccncc1.
What is the InChIKey of 3-oxo-4-pyridin-4-ylbutanenitrile?
The InChIKey is NLQSACCTHHAUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O/c10-4-1-9(12)7-8-2-5-11-6-3-8/h2-3,5-6H,1,7H2.
What are the key properties of 3-oxo-4-pyridin-4-ylbutanenitrile?
3-oxo-4-pyridin-4-ylbutanenitrile has a molecular weight of 160.18 g/mol, XLogP of 1.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-4-pyridin-4-ylbutanenitrile is sourced from PubChem (CID 57109243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).