3,4-dihydroxy-7-methoxy-3H-1,4-benzoxazin-2-one

C9H9NO5 — CID 71333801

IUPAC3,4-dihydroxy-7-methoxy-3H-1,4-benzoxazin-2-one
SMILESCOc1ccc2c(c1)OC(=O)C(O)N2O
InChIInChI=1S/C9H9NO5/c1-14-5-2-3-6-7(4-5)15-9(12)8(11)10(6)13/h2-4,8,11,13H,1H3
InChIKeyZRTFIPGJFJLMCG-UHFFFAOYSA-N
MW211.17 g/mol
LogP0.13
Rot. Bonds1

About 3,4-dihydroxy-7-methoxy-3H-1,4-benzoxazin-2-one

3,4-dihydroxy-7-methoxy-3H-1,4-benzoxazin-2-one (PubChem CID 71333801) has the molecular formula C9H9NO5 and a molecular weight of 211.17 g/mol. Its IUPAC name is 3,4-dihydroxy-7-methoxy-3H-1,4-benzoxazin-2-one.

Molecular Properties

Compound Name3,4-dihydroxy-7-methoxy-3H-1,4-benzoxazin-2-one
PubChem CID71333801
Molecular FormulaC9H9NO5
Molecular Weight211.17 g/mol
Exact Mass211.05
IUPAC Name3,4-dihydroxy-7-methoxy-3H-1,4-benzoxazin-2-one
SMILESCOc1ccc2c(c1)OC(=O)C(O)N2O
InChIInChI=1S/C9H9NO5/c1-14-5-2-3-6-7(4-5)15-9(12)8(11)10(6)13/h2-4,8,11,13H,1H3
InChIKeyZRTFIPGJFJLMCG-UHFFFAOYSA-N
XLogP0.13
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.17
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-7-methoxy-3H-1,4-benzoxazin-2-one?
The IUPAC name of 3,4-dihydroxy-7-methoxy-3H-1,4-benzoxazin-2-one (CID 71333801) is 3,4-dihydroxy-7-methoxy-3H-1,4-benzoxazin-2-one.
What is the SMILES notation for 3,4-dihydroxy-7-methoxy-3H-1,4-benzoxazin-2-one?
The canonical SMILES for 3,4-dihydroxy-7-methoxy-3H-1,4-benzoxazin-2-one is COc1ccc2c(c1)OC(=O)C(O)N2O.
What is the InChIKey of 3,4-dihydroxy-7-methoxy-3H-1,4-benzoxazin-2-one?
The InChIKey is ZRTFIPGJFJLMCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO5/c1-14-5-2-3-6-7(4-5)15-9(12)8(11)10(6)13/h2-4,8,11,13H,1H3.
What are the key properties of 3,4-dihydroxy-7-methoxy-3H-1,4-benzoxazin-2-one?
3,4-dihydroxy-7-methoxy-3H-1,4-benzoxazin-2-one has a molecular weight of 211.17 g/mol, XLogP of 0.13, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-7-methoxy-3H-1,4-benzoxazin-2-one is sourced from PubChem (CID 71333801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).