2-(pyridine-4-carbonyl)butanenitrile

C10H10N2O — CID 43670500

IUPAC2-(pyridine-4-carbonyl)butanenitrile
SMILESCCC(C#N)C(=O)c1ccncc1
InChIInChI=1S/C10H10N2O/c1-2-8(7-11)10(13)9-3-5-12-6-4-9/h3-6,8H,2H2,1H3
InChIKeyYTDHPUWHBPPIML-UHFFFAOYSA-N
MW174.20 g/mol
LogP1.81
Rot. Bonds3

About 2-(pyridine-4-carbonyl)butanenitrile

2-(pyridine-4-carbonyl)butanenitrile (PubChem CID 43670500) has the molecular formula C10H10N2O and a molecular weight of 174.20 g/mol. Its IUPAC name is 2-(pyridine-4-carbonyl)butanenitrile.

Molecular Properties

Compound Name2-(pyridine-4-carbonyl)butanenitrile
PubChem CID43670500
Molecular FormulaC10H10N2O
Molecular Weight174.20 g/mol
Exact Mass174.08
IUPAC Name2-(pyridine-4-carbonyl)butanenitrile
SMILESCCC(C#N)C(=O)c1ccncc1
InChIInChI=1S/C10H10N2O/c1-2-8(7-11)10(13)9-3-5-12-6-4-9/h3-6,8H,2H2,1H3
InChIKeyYTDHPUWHBPPIML-UHFFFAOYSA-N
XLogP1.81
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 ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_keto_A(2)', 'substructure': 'N/A'}

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Related Compounds

2-(4-phenylbenzoyl)butanenitrile
CID 116923686
2-(diethylamino)-3-oxo-3-pyridin-4-ylpropanenitrile
CID 101170126
2-(pyridine-4-carbonyl)butanoic acid
CID 53419303
2-(3,5-dichlorobenzoyl)butanenitrile
CID 43670573
2-(3-methylbenzoyl)butanenitrile
CID 15416392
(4-methyl-1-oxo-1-pyridin-4-ylpentan-2-yl) thiocyanate
CID 166023288
2-(3-methoxybenzoyl)butanenitrile
CID 15416394
2-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)butanenitrile
CID 116923667
2-(2,3-dihydro-1H-indene-5-carbonyl)butanenitrile
CID 43670549
2-(4-methoxybenzoyl)-4-oxopentanenitrile
CID 178031492
2-(3-bromo-4-methoxybenzoyl)butanenitrile
CID 61034193
2-(3-ethyl-4-methoxybenzoyl)butanenitrile
CID 116923692

Frequently Asked Questions

What is the IUPAC name of 2-(pyridine-4-carbonyl)butanenitrile?
The IUPAC name of 2-(pyridine-4-carbonyl)butanenitrile (CID 43670500) is 2-(pyridine-4-carbonyl)butanenitrile.
What is the SMILES notation for 2-(pyridine-4-carbonyl)butanenitrile?
The canonical SMILES for 2-(pyridine-4-carbonyl)butanenitrile is CCC(C#N)C(=O)c1ccncc1.
What is the InChIKey of 2-(pyridine-4-carbonyl)butanenitrile?
The InChIKey is YTDHPUWHBPPIML-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O/c1-2-8(7-11)10(13)9-3-5-12-6-4-9/h3-6,8H,2H2,1H3.
What are the key properties of 2-(pyridine-4-carbonyl)butanenitrile?
2-(pyridine-4-carbonyl)butanenitrile has a molecular weight of 174.20 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyridine-4-carbonyl)butanenitrile is sourced from PubChem (CID 43670500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).