3-oxo-1,2,4,5-tetrahydropyrido[4,3-c][1,8]naphthyridine-6-carbonitrile

C12H10N4O — CID 21276739

IUPAC3-oxo-1,2,4,5-tetrahydropyrido[4,3-c][1,8]naphthyridine-6-carbonitrile
SMILESN#CN1CC2=C(CNC(=O)C2)c2cccnc21
InChIInChI=1S/C12H10N4O/c13-7-16-6-8-4-11(17)15-5-10(8)9-2-1-3-14-12(9)16/h1-3H,4-6H2,(H,15,17)
InChIKeyVHORGXCOXZLYDK-UHFFFAOYSA-N
MW226.24 g/mol
LogP0.66
Rot. Bonds

About 3-oxo-1,2,4,5-tetrahydropyrido[4,3-c][1,8]naphthyridine-6-carbonitrile

3-oxo-1,2,4,5-tetrahydropyrido[4,3-c][1,8]naphthyridine-6-carbonitrile (PubChem CID 21276739) has the molecular formula C12H10N4O and a molecular weight of 226.24 g/mol. Its IUPAC name is 3-oxo-1,2,4,5-tetrahydropyrido[4,3-c][1,8]naphthyridine-6-carbonitrile.

Molecular Properties

Compound Name3-oxo-1,2,4,5-tetrahydropyrido[4,3-c][1,8]naphthyridine-6-carbonitrile
PubChem CID21276739
Molecular FormulaC12H10N4O
Molecular Weight226.24 g/mol
Exact Mass226.09
IUPAC Name3-oxo-1,2,4,5-tetrahydropyrido[4,3-c][1,8]naphthyridine-6-carbonitrile
SMILESN#CN1CC2=C(CNC(=O)C2)c2cccnc21
InChIInChI=1S/C12H10N4O/c13-7-16-6-8-4-11(17)15-5-10(8)9-2-1-3-14-12(9)16/h1-3H,4-6H2,(H,15,17)
InChIKeyVHORGXCOXZLYDK-UHFFFAOYSA-N
XLogP0.66
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-1,2,4,5-tetrahydropyrido[4,3-c][1,8]naphthyridine-6-carbonitrile?
The IUPAC name of 3-oxo-1,2,4,5-tetrahydropyrido[4,3-c][1,8]naphthyridine-6-carbonitrile (CID 21276739) is 3-oxo-1,2,4,5-tetrahydropyrido[4,3-c][1,8]naphthyridine-6-carbonitrile.
What is the SMILES notation for 3-oxo-1,2,4,5-tetrahydropyrido[4,3-c][1,8]naphthyridine-6-carbonitrile?
The canonical SMILES for 3-oxo-1,2,4,5-tetrahydropyrido[4,3-c][1,8]naphthyridine-6-carbonitrile is N#CN1CC2=C(CNC(=O)C2)c2cccnc21.
What is the InChIKey of 3-oxo-1,2,4,5-tetrahydropyrido[4,3-c][1,8]naphthyridine-6-carbonitrile?
The InChIKey is VHORGXCOXZLYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O/c13-7-16-6-8-4-11(17)15-5-10(8)9-2-1-3-14-12(9)16/h1-3H,4-6H2,(H,15,17).
What are the key properties of 3-oxo-1,2,4,5-tetrahydropyrido[4,3-c][1,8]naphthyridine-6-carbonitrile?
3-oxo-1,2,4,5-tetrahydropyrido[4,3-c][1,8]naphthyridine-6-carbonitrile has a molecular weight of 226.24 g/mol, XLogP of 0.66, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-1,2,4,5-tetrahydropyrido[4,3-c][1,8]naphthyridine-6-carbonitrile is sourced from PubChem (CID 21276739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).