11-methyl-5,6-dioxo-13-phenyl-1,2,4,7,8-pentazatricyclo[7.4.0.03,7]trideca-2,8,10,12-tetraene-10-carbonitrile

C16H10N6O2 — CID 172991944

IUPAC11-methyl-5,6-dioxo-13-phenyl-1,2,4,7,8-pentazatricyclo[7.4.0.03,7]trideca-2,8,10,12-tetraene-10-carbonitrile
SMILESCc1cc(-c2ccccc2)n2nc3[nH]c(=O)c(=O)n-3nc2c1C#N
InChIInChI=1S/C16H10N6O2/c1-9-7-12(10-5-3-2-4-6-10)21-13(11(9)8-17)19-22-15(24)14(23)18-16(22)20-21/h2-7H,1H3,(H,18,20,23)
InChIKeyHXCCUHDYPWIIHG-UHFFFAOYSA-N
MW318.30 g/mol
LogP0.85
Rot. Bonds1

About 11-methyl-5,6-dioxo-13-phenyl-1,2,4,7,8-pentazatricyclo[7.4.0.03,7]trideca-2,8,10,12-tetraene-10-carbonitrile

11-methyl-5,6-dioxo-13-phenyl-1,2,4,7,8-pentazatricyclo[7.4.0.03,7]trideca-2,8,10,12-tetraene-10-carbonitrile (PubChem CID 172991944) has the molecular formula C16H10N6O2 and a molecular weight of 318.30 g/mol. Its IUPAC name is 11-methyl-5,6-dioxo-13-phenyl-1,2,4,7,8-pentazatricyclo[7.4.0.03,7]trideca-2,8,10,12-tetraene-10-carbonitrile.

Molecular Properties

Compound Name11-methyl-5,6-dioxo-13-phenyl-1,2,4,7,8-pentazatricyclo[7.4.0.03,7]trideca-2,8,10,12-tetraene-10-carbonitrile
PubChem CID172991944
Molecular FormulaC16H10N6O2
Molecular Weight318.30 g/mol
Exact Mass318.09
IUPAC Name11-methyl-5,6-dioxo-13-phenyl-1,2,4,7,8-pentazatricyclo[7.4.0.03,7]trideca-2,8,10,12-tetraene-10-carbonitrile
SMILESCc1cc(-c2ccccc2)n2nc3[nH]c(=O)c(=O)n-3nc2c1C#N
InChIInChI=1S/C16H10N6O2/c1-9-7-12(10-5-3-2-4-6-10)21-13(11(9)8-17)19-22-15(24)14(23)18-16(22)20-21/h2-7H,1H3,(H,18,20,23)
InChIKeyHXCCUHDYPWIIHG-UHFFFAOYSA-N
XLogP0.85
TPSA108.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 11-methyl-5,6-dioxo-13-phenyl-1,2,4,7,8-pentazatricyclo[7.4.0.03,7]trideca-2,8,10,12-tetraene-10-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-methyl-5,6-dioxo-13-phenyl-1,2,4,7,8-pentazatricyclo[7.4.0.03,7]trideca-2,8,10,12-tetraene-10-carbonitrile?
The IUPAC name of 11-methyl-5,6-dioxo-13-phenyl-1,2,4,7,8-pentazatricyclo[7.4.0.03,7]trideca-2,8,10,12-tetraene-10-carbonitrile (CID 172991944) is 11-methyl-5,6-dioxo-13-phenyl-1,2,4,7,8-pentazatricyclo[7.4.0.03,7]trideca-2,8,10,12-tetraene-10-carbonitrile.
What is the SMILES notation for 11-methyl-5,6-dioxo-13-phenyl-1,2,4,7,8-pentazatricyclo[7.4.0.03,7]trideca-2,8,10,12-tetraene-10-carbonitrile?
The canonical SMILES for 11-methyl-5,6-dioxo-13-phenyl-1,2,4,7,8-pentazatricyclo[7.4.0.03,7]trideca-2,8,10,12-tetraene-10-carbonitrile is Cc1cc(-c2ccccc2)n2nc3[nH]c(=O)c(=O)n-3nc2c1C#N.
What is the InChIKey of 11-methyl-5,6-dioxo-13-phenyl-1,2,4,7,8-pentazatricyclo[7.4.0.03,7]trideca-2,8,10,12-tetraene-10-carbonitrile?
The InChIKey is HXCCUHDYPWIIHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N6O2/c1-9-7-12(10-5-3-2-4-6-10)21-13(11(9)8-17)19-22-15(24)14(23)18-16(22)20-21/h2-7H,1H3,(H,18,20,23).
What are the key properties of 11-methyl-5,6-dioxo-13-phenyl-1,2,4,7,8-pentazatricyclo[7.4.0.03,7]trideca-2,8,10,12-tetraene-10-carbonitrile?
11-methyl-5,6-dioxo-13-phenyl-1,2,4,7,8-pentazatricyclo[7.4.0.03,7]trideca-2,8,10,12-tetraene-10-carbonitrile has a molecular weight of 318.30 g/mol, XLogP of 0.85, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyl-5,6-dioxo-13-phenyl-1,2,4,7,8-pentazatricyclo[7.4.0.03,7]trideca-2,8,10,12-tetraene-10-carbonitrile is sourced from PubChem (CID 172991944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).