4,4a-dihydro-3H-2,1,3,4-benzoxatriazine-5,6-dione

C6H5N3O3 — CID 163861571

IUPAC4,4a-dihydro-3H-2,1,3,4-benzoxatriazine-5,6-dione
SMILESO=C1C=CC2=NONNC2C1=O
InChIInChI=1S/C6H5N3O3/c10-4-2-1-3-5(6(4)11)7-9-12-8-3/h1-2,5,7,9H
InChIKeyHAKKWQWCQWHPCM-UHFFFAOYSA-N
MW167.12 g/mol
LogP-1.54
Rot. Bonds

About 4,4a-dihydro-3H-2,1,3,4-benzoxatriazine-5,6-dione

4,4a-dihydro-3H-2,1,3,4-benzoxatriazine-5,6-dione (PubChem CID 163861571) has the molecular formula C6H5N3O3 and a molecular weight of 167.12 g/mol. Its IUPAC name is 4,4a-dihydro-3H-2,1,3,4-benzoxatriazine-5,6-dione.

Molecular Properties

Compound Name4,4a-dihydro-3H-2,1,3,4-benzoxatriazine-5,6-dione
PubChem CID163861571
Molecular FormulaC6H5N3O3
Molecular Weight167.12 g/mol
Exact Mass167.03
IUPAC Name4,4a-dihydro-3H-2,1,3,4-benzoxatriazine-5,6-dione
SMILESO=C1C=CC2=NONNC2C1=O
InChIInChI=1S/C6H5N3O3/c10-4-2-1-3-5(6(4)11)7-9-12-8-3/h1-2,5,7,9H
InChIKeyHAKKWQWCQWHPCM-UHFFFAOYSA-N
XLogP-1.54
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.12
LogP ≤ 5-1.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 4,4a-dihydro-3H-2,1,3,4-benzoxatriazine-5,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,4a-dihydro-3H-2,1,3,4-benzoxatriazine-5,6-dione?
The IUPAC name of 4,4a-dihydro-3H-2,1,3,4-benzoxatriazine-5,6-dione (CID 163861571) is 4,4a-dihydro-3H-2,1,3,4-benzoxatriazine-5,6-dione.
What is the SMILES notation for 4,4a-dihydro-3H-2,1,3,4-benzoxatriazine-5,6-dione?
The canonical SMILES for 4,4a-dihydro-3H-2,1,3,4-benzoxatriazine-5,6-dione is O=C1C=CC2=NONNC2C1=O.
What is the InChIKey of 4,4a-dihydro-3H-2,1,3,4-benzoxatriazine-5,6-dione?
The InChIKey is HAKKWQWCQWHPCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N3O3/c10-4-2-1-3-5(6(4)11)7-9-12-8-3/h1-2,5,7,9H.
What are the key properties of 4,4a-dihydro-3H-2,1,3,4-benzoxatriazine-5,6-dione?
4,4a-dihydro-3H-2,1,3,4-benzoxatriazine-5,6-dione has a molecular weight of 167.12 g/mol, XLogP of -1.54, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4a-dihydro-3H-2,1,3,4-benzoxatriazine-5,6-dione is sourced from PubChem (CID 163861571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).