4-(3,5-dichloro-2-oxo-1-pyridinyl)butanenitrile

C9H8Cl2N2O — CID 82147722

IUPAC4-(3,5-dichloro-2-oxo-1-pyridinyl)butanenitrile
SMILESN#CCCCn1cc(Cl)cc(Cl)c1=O
InChIInChI=1S/C9H8Cl2N2O/c10-7-5-8(11)9(14)13(6-7)4-2-1-3-12/h5-6H,1-2,4H2
InChIKeyUYYIJUMFEOCUDY-UHFFFAOYSA-N
MW231.08 g/mol
LogP2.46
Rot. Bonds3

About 4-(3,5-dichloro-2-oxo-1-pyridinyl)butanenitrile

4-(3,5-dichloro-2-oxo-1-pyridinyl)butanenitrile (PubChem CID 82147722) has the molecular formula C9H8Cl2N2O and a molecular weight of 231.08 g/mol. Its IUPAC name is 4-(3,5-dichloro-2-oxo-1-pyridinyl)butanenitrile.

Molecular Properties

Compound Name4-(3,5-dichloro-2-oxo-1-pyridinyl)butanenitrile
PubChem CID82147722
Molecular FormulaC9H8Cl2N2O
Molecular Weight231.08 g/mol
Exact Mass230.00
IUPAC Name4-(3,5-dichloro-2-oxo-1-pyridinyl)butanenitrile
SMILESN#CCCCn1cc(Cl)cc(Cl)c1=O
InChIInChI=1S/C9H8Cl2N2O/c10-7-5-8(11)9(14)13(6-7)4-2-1-3-12/h5-6H,1-2,4H2
InChIKeyUYYIJUMFEOCUDY-UHFFFAOYSA-N
XLogP2.46
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.08
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dichloro-2-oxo-1-pyridinyl)butanenitrile?
The IUPAC name of 4-(3,5-dichloro-2-oxo-1-pyridinyl)butanenitrile (CID 82147722) is 4-(3,5-dichloro-2-oxo-1-pyridinyl)butanenitrile.
What is the SMILES notation for 4-(3,5-dichloro-2-oxo-1-pyridinyl)butanenitrile?
The canonical SMILES for 4-(3,5-dichloro-2-oxo-1-pyridinyl)butanenitrile is N#CCCCn1cc(Cl)cc(Cl)c1=O.
What is the InChIKey of 4-(3,5-dichloro-2-oxo-1-pyridinyl)butanenitrile?
The InChIKey is UYYIJUMFEOCUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Cl2N2O/c10-7-5-8(11)9(14)13(6-7)4-2-1-3-12/h5-6H,1-2,4H2.
What are the key properties of 4-(3,5-dichloro-2-oxo-1-pyridinyl)butanenitrile?
4-(3,5-dichloro-2-oxo-1-pyridinyl)butanenitrile has a molecular weight of 231.08 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dichloro-2-oxo-1-pyridinyl)butanenitrile is sourced from PubChem (CID 82147722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).