pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione

C9H3N5O2 — CID 67548329

IUPACpyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione
SMILESO=C1N=CN=c2cc3c(cc21)=NN=NC3=O
InChIInChI=1S/C9H3N5O2/c15-8-4-2-7-5(9(16)13-14-12-7)1-6(4)10-3-11-8/h1-3H
InChIKeyHEDKAQJGFLUQSZ-UHFFFAOYSA-N
MW213.16 g/mol
LogP-0.37
Rot. Bonds

About pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione

pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione (PubChem CID 67548329) has the molecular formula C9H3N5O2 and a molecular weight of 213.16 g/mol. Its IUPAC name is pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione.

Molecular Properties

Compound Namepyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione
PubChem CID67548329
Molecular FormulaC9H3N5O2
Molecular Weight213.16 g/mol
Exact Mass213.03
IUPAC Namepyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione
SMILESO=C1N=CN=c2cc3c(cc21)=NN=NC3=O
InChIInChI=1S/C9H3N5O2/c15-8-4-2-7-5(9(16)13-14-12-7)1-6(4)10-3-11-8/h1-3H
InChIKeyHEDKAQJGFLUQSZ-UHFFFAOYSA-N
XLogP-0.37
TPSA95.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.16
LogP ≤ 5-0.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione?
The IUPAC name of pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione (CID 67548329) is pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione.
What is the SMILES notation for pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione?
The canonical SMILES for pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione is O=C1N=CN=c2cc3c(cc21)=NN=NC3=O.
What is the InChIKey of pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione?
The InChIKey is HEDKAQJGFLUQSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3N5O2/c15-8-4-2-7-5(9(16)13-14-12-7)1-6(4)10-3-11-8/h1-3H.
What are the key properties of pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione?
pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione has a molecular weight of 213.16 g/mol, XLogP of -0.37, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione is sourced from PubChem (CID 67548329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).