6,7-dimethoxy-4aH-3,1-benzoxazine-2,4-dione

C10H9NO5 — CID 91668367

IUPAC6,7-dimethoxy-4aH-3,1-benzoxazine-2,4-dione
SMILESCOC1=CC2=NC(=O)OC(=O)C2C=C1OC
InChIInChI=1S/C10H9NO5/c1-14-7-3-5-6(4-8(7)15-2)11-10(13)16-9(5)12/h3-5H,1-2H3
InChIKeyBNXGKUQPHCJQHZ-UHFFFAOYSA-N
MW223.18 g/mol
LogP0.79
Rot. Bonds2

About 6,7-dimethoxy-4aH-3,1-benzoxazine-2,4-dione

6,7-dimethoxy-4aH-3,1-benzoxazine-2,4-dione (PubChem CID 91668367) has the molecular formula C10H9NO5 and a molecular weight of 223.18 g/mol. Its IUPAC name is 6,7-dimethoxy-4aH-3,1-benzoxazine-2,4-dione.

Molecular Properties

Compound Name6,7-dimethoxy-4aH-3,1-benzoxazine-2,4-dione
PubChem CID91668367
Molecular FormulaC10H9NO5
Molecular Weight223.18 g/mol
Exact Mass223.05
IUPAC Name6,7-dimethoxy-4aH-3,1-benzoxazine-2,4-dione
SMILESCOC1=CC2=NC(=O)OC(=O)C2C=C1OC
InChIInChI=1S/C10H9NO5/c1-14-7-3-5-6(4-8(7)15-2)11-10(13)16-9(5)12/h3-5H,1-2H3
InChIKeyBNXGKUQPHCJQHZ-UHFFFAOYSA-N
XLogP0.79
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.18
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 6,7-dimethoxy-4aH-3,1-benzoxazine-2,4-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 6,7-dimethoxy-4aH-3,1-benzoxazine-2,4-dione?
The IUPAC name of 6,7-dimethoxy-4aH-3,1-benzoxazine-2,4-dione (CID 91668367) is 6,7-dimethoxy-4aH-3,1-benzoxazine-2,4-dione.
What is the SMILES notation for 6,7-dimethoxy-4aH-3,1-benzoxazine-2,4-dione?
The canonical SMILES for 6,7-dimethoxy-4aH-3,1-benzoxazine-2,4-dione is COC1=CC2=NC(=O)OC(=O)C2C=C1OC.
What is the InChIKey of 6,7-dimethoxy-4aH-3,1-benzoxazine-2,4-dione?
The InChIKey is BNXGKUQPHCJQHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO5/c1-14-7-3-5-6(4-8(7)15-2)11-10(13)16-9(5)12/h3-5H,1-2H3.
What are the key properties of 6,7-dimethoxy-4aH-3,1-benzoxazine-2,4-dione?
6,7-dimethoxy-4aH-3,1-benzoxazine-2,4-dione has a molecular weight of 223.18 g/mol, XLogP of 0.79, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-4aH-3,1-benzoxazine-2,4-dione is sourced from PubChem (CID 91668367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).