(8Z)-4-methyl-2,4,6-triazatricyclo[5.4.2.02,6]trideca-8,12-diene-3,5-dione

C11H13N3O2 — CID 90482738

IUPAC(8Z)-4-methyl-2,4,6-triazatricyclo[5.4.2.02,6]trideca-8,12-diene-3,5-dione
SMILESCn1c(=O)n2n(c1=O)C1C=CC2/C=C\CC1
InChIInChI=1S/C11H13N3O2/c1-12-10(15)13-8-4-2-3-5-9(7-6-8)14(13)11(12)16/h2,4,6-9H,3,5H2,1H3/b4-2-
InChIKeyBBPVVFDJHGXVRK-RQOWECAXSA-N
MW219.24 g/mol
LogP0.35
Rot. Bonds

About (8Z)-4-methyl-2,4,6-triazatricyclo[5.4.2.02,6]trideca-8,12-diene-3,5-dione

(8Z)-4-methyl-2,4,6-triazatricyclo[5.4.2.02,6]trideca-8,12-diene-3,5-dione (PubChem CID 90482738) has the molecular formula C11H13N3O2 and a molecular weight of 219.24 g/mol. Its IUPAC name is (8Z)-4-methyl-2,4,6-triazatricyclo[5.4.2.02,6]trideca-8,12-diene-3,5-dione.

Molecular Properties

Compound Name(8Z)-4-methyl-2,4,6-triazatricyclo[5.4.2.02,6]trideca-8,12-diene-3,5-dione
PubChem CID90482738
Molecular FormulaC11H13N3O2
Molecular Weight219.24 g/mol
Exact Mass219.10
IUPAC Name(8Z)-4-methyl-2,4,6-triazatricyclo[5.4.2.02,6]trideca-8,12-diene-3,5-dione
SMILESCn1c(=O)n2n(c1=O)C1C=CC2/C=C\CC1
InChIInChI=1S/C11H13N3O2/c1-12-10(15)13-8-4-2-3-5-9(7-6-8)14(13)11(12)16/h2,4,6-9H,3,5H2,1H3/b4-2-
InChIKeyBBPVVFDJHGXVRK-RQOWECAXSA-N
XLogP0.35
TPSA48.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 50.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (8Z)-4-methyl-2,4,6-triazatricyclo[5.4.2.02,6]trideca-8,12-diene-3,5-dione?
The IUPAC name of (8Z)-4-methyl-2,4,6-triazatricyclo[5.4.2.02,6]trideca-8,12-diene-3,5-dione (CID 90482738) is (8Z)-4-methyl-2,4,6-triazatricyclo[5.4.2.02,6]trideca-8,12-diene-3,5-dione.
What is the SMILES notation for (8Z)-4-methyl-2,4,6-triazatricyclo[5.4.2.02,6]trideca-8,12-diene-3,5-dione?
The canonical SMILES for (8Z)-4-methyl-2,4,6-triazatricyclo[5.4.2.02,6]trideca-8,12-diene-3,5-dione is Cn1c(=O)n2n(c1=O)C1C=CC2/C=C\CC1.
What is the InChIKey of (8Z)-4-methyl-2,4,6-triazatricyclo[5.4.2.02,6]trideca-8,12-diene-3,5-dione?
The InChIKey is BBPVVFDJHGXVRK-RQOWECAXSA-N. The full InChI is InChI=1S/C11H13N3O2/c1-12-10(15)13-8-4-2-3-5-9(7-6-8)14(13)11(12)16/h2,4,6-9H,3,5H2,1H3/b4-2-.
What are the key properties of (8Z)-4-methyl-2,4,6-triazatricyclo[5.4.2.02,6]trideca-8,12-diene-3,5-dione?
(8Z)-4-methyl-2,4,6-triazatricyclo[5.4.2.02,6]trideca-8,12-diene-3,5-dione has a molecular weight of 219.24 g/mol, XLogP of 0.35, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8Z)-4-methyl-2,4,6-triazatricyclo[5.4.2.02,6]trideca-8,12-diene-3,5-dione is sourced from PubChem (CID 90482738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).