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

C8H7NO4 — CID 11074014

IUPAC2,7-dihydroxy-4H-1,4-benzoxazin-3-one
SMILESO=C1Nc2ccc(O)cc2OC1O
InChIInChI=1S/C8H7NO4/c10-4-1-2-5-6(3-4)13-8(12)7(11)9-5/h1-3,8,10,12H,(H,9,11)
InChIKeyHDRDOKTYPONKPM-UHFFFAOYSA-N
MW181.15 g/mol
LogP0.04
Rot. Bonds

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

2,7-dihydroxy-4H-1,4-benzoxazin-3-one (PubChem CID 11074014) has the molecular formula C8H7NO4 and a molecular weight of 181.15 g/mol. Its IUPAC name is 2,7-dihydroxy-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2,7-dihydroxy-4H-1,4-benzoxazin-3-one
PubChem CID11074014
Molecular FormulaC8H7NO4
Molecular Weight181.15 g/mol
Exact Mass181.04
IUPAC Name2,7-dihydroxy-4H-1,4-benzoxazin-3-one
SMILESO=C1Nc2ccc(O)cc2OC1O
InChIInChI=1S/C8H7NO4/c10-4-1-2-5-6(3-4)13-8(12)7(11)9-5/h1-3,8,10,12H,(H,9,11)
InChIKeyHDRDOKTYPONKPM-UHFFFAOYSA-N
XLogP0.04
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.15
LogP ≤ 50.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,7-dihydroxy-4H-1,4-benzoxazin-3-one?
The IUPAC name of 2,7-dihydroxy-4H-1,4-benzoxazin-3-one (CID 11074014) is 2,7-dihydroxy-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 2,7-dihydroxy-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 2,7-dihydroxy-4H-1,4-benzoxazin-3-one is O=C1Nc2ccc(O)cc2OC1O.
What is the InChIKey of 2,7-dihydroxy-4H-1,4-benzoxazin-3-one?
The InChIKey is HDRDOKTYPONKPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO4/c10-4-1-2-5-6(3-4)13-8(12)7(11)9-5/h1-3,8,10,12H,(H,9,11).
What are the key properties of 2,7-dihydroxy-4H-1,4-benzoxazin-3-one?
2,7-dihydroxy-4H-1,4-benzoxazin-3-one has a molecular weight of 181.15 g/mol, XLogP of 0.04, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dihydroxy-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 11074014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).