4-[(E)-4-(3-amino-6-methyl-2-oxo-1-pyridinyl)but-2-enyl]benzonitrile

C17H17N3O — CID 23551879

IUPAC4-[(E)-4-(3-amino-6-methyl-2-oxo-1-pyridinyl)but-2-enyl]benzonitrile
SMILESCc1ccc(N)c(=O)n1C/C=C/Cc1ccc(C#N)cc1
InChIInChI=1S/C17H17N3O/c1-13-5-10-16(19)17(21)20(13)11-3-2-4-14-6-8-15(12-18)9-7-14/h2-3,5-10H,4,11,19H2,1H3/b3-2+
InChIKeyBHPJQJBNIZTHLR-NSCUHMNNSA-N
MW279.34 g/mol
LogP2.41
Rot. Bonds4

About 4-[(E)-4-(3-amino-6-methyl-2-oxo-1-pyridinyl)but-2-enyl]benzonitrile

4-[(E)-4-(3-amino-6-methyl-2-oxo-1-pyridinyl)but-2-enyl]benzonitrile (PubChem CID 23551879) has the molecular formula C17H17N3O and a molecular weight of 279.34 g/mol. Its IUPAC name is 4-[(E)-4-(3-amino-6-methyl-2-oxo-1-pyridinyl)but-2-enyl]benzonitrile.

Molecular Properties

Compound Name4-[(E)-4-(3-amino-6-methyl-2-oxo-1-pyridinyl)but-2-enyl]benzonitrile
PubChem CID23551879
Molecular FormulaC17H17N3O
Molecular Weight279.34 g/mol
Exact Mass279.14
IUPAC Name4-[(E)-4-(3-amino-6-methyl-2-oxo-1-pyridinyl)but-2-enyl]benzonitrile
SMILESCc1ccc(N)c(=O)n1C/C=C/Cc1ccc(C#N)cc1
InChIInChI=1S/C17H17N3O/c1-13-5-10-16(19)17(21)20(13)11-3-2-4-14-6-8-15(12-18)9-7-14/h2-3,5-10H,4,11,19H2,1H3/b3-2+
InChIKeyBHPJQJBNIZTHLR-NSCUHMNNSA-N
XLogP2.41
TPSA71.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-4-(3-amino-6-methyl-2-oxo-1-pyridinyl)but-2-enyl]benzonitrile?
The IUPAC name of 4-[(E)-4-(3-amino-6-methyl-2-oxo-1-pyridinyl)but-2-enyl]benzonitrile (CID 23551879) is 4-[(E)-4-(3-amino-6-methyl-2-oxo-1-pyridinyl)but-2-enyl]benzonitrile.
What is the SMILES notation for 4-[(E)-4-(3-amino-6-methyl-2-oxo-1-pyridinyl)but-2-enyl]benzonitrile?
The canonical SMILES for 4-[(E)-4-(3-amino-6-methyl-2-oxo-1-pyridinyl)but-2-enyl]benzonitrile is Cc1ccc(N)c(=O)n1C/C=C/Cc1ccc(C#N)cc1.
What is the InChIKey of 4-[(E)-4-(3-amino-6-methyl-2-oxo-1-pyridinyl)but-2-enyl]benzonitrile?
The InChIKey is BHPJQJBNIZTHLR-NSCUHMNNSA-N. The full InChI is InChI=1S/C17H17N3O/c1-13-5-10-16(19)17(21)20(13)11-3-2-4-14-6-8-15(12-18)9-7-14/h2-3,5-10H,4,11,19H2,1H3/b3-2+.
What are the key properties of 4-[(E)-4-(3-amino-6-methyl-2-oxo-1-pyridinyl)but-2-enyl]benzonitrile?
4-[(E)-4-(3-amino-6-methyl-2-oxo-1-pyridinyl)but-2-enyl]benzonitrile has a molecular weight of 279.34 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-4-(3-amino-6-methyl-2-oxo-1-pyridinyl)but-2-enyl]benzonitrile is sourced from PubChem (CID 23551879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).