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

C8H7NO4 — CID 28495

IUPAC2,4-dihydroxy-1,4-benzoxazin-3-one
SMILESO=C1C(O)Oc2ccccc2N1O
InChIInChI=1S/C8H7NO4/c10-7-8(11)13-6-4-2-1-3-5(6)9(7)12/h1-4,8,11-12H
InChIKeyCOVOPZQGJGUPEY-UHFFFAOYSA-N
MW181.15 g/mol
LogP0.12
Rot. Bonds

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

2,4-dihydroxy-1,4-benzoxazin-3-one (PubChem CID 28495) has the molecular formula C8H7NO4 and a molecular weight of 181.15 g/mol. Its IUPAC name is 2,4-dihydroxy-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2,4-dihydroxy-1,4-benzoxazin-3-one
PubChem CID28495
Molecular FormulaC8H7NO4
Molecular Weight181.15 g/mol
Exact Mass181.04
IUPAC Name2,4-dihydroxy-1,4-benzoxazin-3-one
SMILESO=C1C(O)Oc2ccccc2N1O
InChIInChI=1S/C8H7NO4/c10-7-8(11)13-6-4-2-1-3-5(6)9(7)12/h1-4,8,11-12H
InChIKeyCOVOPZQGJGUPEY-UHFFFAOYSA-N
XLogP0.12
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.15
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Hydroxy-1,4-benzoxazin-3-one
CID 322636
2,4-Dihydroxy-7-methoxy-1,4-benzoxazin-3-one
CID 2358
2H-1,4-Benzoxazin-3(4H)-one, 4-hydroxy-
CID 69865
Blepharin
CID 14605136
DIBOA-Glc
CID 58114415
2H-1,4-benzoxazin-3(4H)-one
CID 72757
6-Fluoro-2H-1,4-benzoxazin-3(4H)-one
CID 302897
2-(2,4-Dihydroxy-1,4(2H)-benzoxazin-3(4H)-one)-beta-D-glucopyranoside
CID 5316752
2-O-Glucosyl-2,4-dihydroxy-7-methoxy-1,4-benzoxazin-3-one
CID 11132470
(2R)-DIMBOA glucoside
CID 441563
2,7-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one
CID 11074014
2-Hydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one
CID 152213

Frequently Asked Questions

What is the IUPAC name of 2,4-dihydroxy-1,4-benzoxazin-3-one?
The IUPAC name of 2,4-dihydroxy-1,4-benzoxazin-3-one (CID 28495) is 2,4-dihydroxy-1,4-benzoxazin-3-one.
What is the SMILES notation for 2,4-dihydroxy-1,4-benzoxazin-3-one?
The canonical SMILES for 2,4-dihydroxy-1,4-benzoxazin-3-one is O=C1C(O)Oc2ccccc2N1O.
What is the InChIKey of 2,4-dihydroxy-1,4-benzoxazin-3-one?
The InChIKey is COVOPZQGJGUPEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO4/c10-7-8(11)13-6-4-2-1-3-5(6)9(7)12/h1-4,8,11-12H.
What are the key properties of 2,4-dihydroxy-1,4-benzoxazin-3-one?
2,4-dihydroxy-1,4-benzoxazin-3-one has a molecular weight of 181.15 g/mol, XLogP of 0.12, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dihydroxy-1,4-benzoxazin-3-one is sourced from PubChem (CID 28495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).