4-(benzylamino)-2-oxo-1H-pyridine-3-carbonitrile

C13H11N3O — CID 13150306

IUPAC4-(benzylamino)-2-oxo-1H-pyridine-3-carbonitrile
SMILESN#Cc1c(NCc2ccccc2)cc[nH]c1=O
InChIInChI=1S/C13H11N3O/c14-8-11-12(6-7-15-13(11)17)16-9-10-4-2-1-3-5-10/h1-7H,9H2,(H2,15,16,17)
InChIKeyKLVLUGWKHCQCLS-UHFFFAOYSA-N
MW225.25 g/mol
LogP1.86
Rot. Bonds3

About 4-(benzylamino)-2-oxo-1H-pyridine-3-carbonitrile

4-(benzylamino)-2-oxo-1H-pyridine-3-carbonitrile (PubChem CID 13150306) has the molecular formula C13H11N3O and a molecular weight of 225.25 g/mol. Its IUPAC name is 4-(benzylamino)-2-oxo-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-(benzylamino)-2-oxo-1H-pyridine-3-carbonitrile
PubChem CID13150306
Molecular FormulaC13H11N3O
Molecular Weight225.25 g/mol
Exact Mass225.09
IUPAC Name4-(benzylamino)-2-oxo-1H-pyridine-3-carbonitrile
SMILESN#Cc1c(NCc2ccccc2)cc[nH]c1=O
InChIInChI=1S/C13H11N3O/c14-8-11-12(6-7-15-13(11)17)16-9-10-4-2-1-3-5-10/h1-7H,9H2,(H2,15,16,17)
InChIKeyKLVLUGWKHCQCLS-UHFFFAOYSA-N
XLogP1.86
TPSA68.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(benzylamino)-2-oxo-1H-pyridine-3-carbonitrile?
The IUPAC name of 4-(benzylamino)-2-oxo-1H-pyridine-3-carbonitrile (CID 13150306) is 4-(benzylamino)-2-oxo-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 4-(benzylamino)-2-oxo-1H-pyridine-3-carbonitrile?
The canonical SMILES for 4-(benzylamino)-2-oxo-1H-pyridine-3-carbonitrile is N#Cc1c(NCc2ccccc2)cc[nH]c1=O.
What is the InChIKey of 4-(benzylamino)-2-oxo-1H-pyridine-3-carbonitrile?
The InChIKey is KLVLUGWKHCQCLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O/c14-8-11-12(6-7-15-13(11)17)16-9-10-4-2-1-3-5-10/h1-7H,9H2,(H2,15,16,17).
What are the key properties of 4-(benzylamino)-2-oxo-1H-pyridine-3-carbonitrile?
4-(benzylamino)-2-oxo-1H-pyridine-3-carbonitrile has a molecular weight of 225.25 g/mol, XLogP of 1.86, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzylamino)-2-oxo-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 13150306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).