7-methyl-2,6-dioxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile

C13H8N4O2 — CID 23604810

IUPAC7-methyl-2,6-dioxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile
SMILESCn1c(=O)c(C#N)cc2c(=O)n3ccccc3nc21
InChIInChI=1S/C13H8N4O2/c1-16-11-9(6-8(7-14)12(16)18)13(19)17-5-3-2-4-10(17)15-11/h2-6H,1H3
InChIKeyJKAIPJLAXKKVOF-UHFFFAOYSA-N
MW252.23 g/mol
LogP0.42
Rot. Bonds

About 7-methyl-2,6-dioxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile

7-methyl-2,6-dioxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile (PubChem CID 23604810) has the molecular formula C13H8N4O2 and a molecular weight of 252.23 g/mol. Its IUPAC name is 7-methyl-2,6-dioxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile.

Molecular Properties

Compound Name7-methyl-2,6-dioxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile
PubChem CID23604810
Molecular FormulaC13H8N4O2
Molecular Weight252.23 g/mol
Exact Mass252.06
IUPAC Name7-methyl-2,6-dioxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile
SMILESCn1c(=O)c(C#N)cc2c(=O)n3ccccc3nc21
InChIInChI=1S/C13H8N4O2/c1-16-11-9(6-8(7-14)12(16)18)13(19)17-5-3-2-4-10(17)15-11/h2-6H,1H3
InChIKeyJKAIPJLAXKKVOF-UHFFFAOYSA-N
XLogP0.42
TPSA80.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-2,6-dioxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile?
The IUPAC name of 7-methyl-2,6-dioxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile (CID 23604810) is 7-methyl-2,6-dioxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile.
What is the SMILES notation for 7-methyl-2,6-dioxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile?
The canonical SMILES for 7-methyl-2,6-dioxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile is Cn1c(=O)c(C#N)cc2c(=O)n3ccccc3nc21.
What is the InChIKey of 7-methyl-2,6-dioxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile?
The InChIKey is JKAIPJLAXKKVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N4O2/c1-16-11-9(6-8(7-14)12(16)18)13(19)17-5-3-2-4-10(17)15-11/h2-6H,1H3.
What are the key properties of 7-methyl-2,6-dioxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile?
7-methyl-2,6-dioxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile has a molecular weight of 252.23 g/mol, XLogP of 0.42, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2,6-dioxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile is sourced from PubChem (CID 23604810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).