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

C9H9NO5 — CID 2358

IUPAC2,4-dihydroxy-7-methoxy-1,4-benzoxazin-3-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/h2-4,9,12-13H,1H3
InChIKeyGDNZNIJPBQATCZ-UHFFFAOYSA-N
MW211.17 g/mol
LogP0.13
Rot. Bonds1

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

2,4-dihydroxy-7-methoxy-1,4-benzoxazin-3-one (PubChem CID 2358) has the molecular formula C9H9NO5 and a molecular weight of 211.17 g/mol. Its IUPAC name is 2,4-dihydroxy-7-methoxy-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2,4-dihydroxy-7-methoxy-1,4-benzoxazin-3-one
PubChem CID2358
Molecular FormulaC9H9NO5
Molecular Weight211.17 g/mol
Exact Mass211.05
IUPAC Name2,4-dihydroxy-7-methoxy-1,4-benzoxazin-3-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/h2-4,9,12-13H,1H3
InChIKeyGDNZNIJPBQATCZ-UHFFFAOYSA-N
XLogP0.13
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
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 ≤ 105

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-1,4-Benzoxazin-3-One
CID 28495
2-Hydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one
CID 152213
DIMBOA-Glc
CID 4480305
4,7-Dimethoxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4-benzoxazin-3-one
CID 25201130
DIBOA-Glc
CID 58114415
2H-1,4-Benzoxazin-3(4H)-one, 4-hydroxy-
CID 69865
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
HMBOA-Glc
CID 77195052
DHBOA-Glc
CID 592555

Frequently Asked Questions

What is the IUPAC name of 2,4-dihydroxy-7-methoxy-1,4-benzoxazin-3-one?
The IUPAC name of 2,4-dihydroxy-7-methoxy-1,4-benzoxazin-3-one (CID 2358) is 2,4-dihydroxy-7-methoxy-1,4-benzoxazin-3-one.
What is the SMILES notation for 2,4-dihydroxy-7-methoxy-1,4-benzoxazin-3-one?
The canonical SMILES for 2,4-dihydroxy-7-methoxy-1,4-benzoxazin-3-one is COc1ccc2c(c1)OC(O)C(=O)N2O.
What is the InChIKey of 2,4-dihydroxy-7-methoxy-1,4-benzoxazin-3-one?
The InChIKey is GDNZNIJPBQATCZ-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/h2-4,9,12-13H,1H3.
What are the key properties of 2,4-dihydroxy-7-methoxy-1,4-benzoxazin-3-one?
2,4-dihydroxy-7-methoxy-1,4-benzoxazin-3-one has a molecular weight of 211.17 g/mol, XLogP of 0.13, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dihydroxy-7-methoxy-1,4-benzoxazin-3-one is sourced from PubChem (CID 2358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).