6-(hydroxymethyl)-8-methoxy-4H-1,4-benzoxazin-3-one

C10H11NO4 — CID 82154054

IUPAC6-(hydroxymethyl)-8-methoxy-4H-1,4-benzoxazin-3-one
SMILESCOc1cc(CO)cc2c1OCC(=O)N2
InChIInChI=1S/C10H11NO4/c1-14-8-3-6(4-12)2-7-10(8)15-5-9(13)11-7/h2-3,12H,4-5H2,1H3,(H,11,13)
InChIKeyAZUUIIRVDQKRJN-UHFFFAOYSA-N
MW209.20 g/mol
LogP0.52
Rot. Bonds2

About 6-(hydroxymethyl)-8-methoxy-4H-1,4-benzoxazin-3-one

6-(hydroxymethyl)-8-methoxy-4H-1,4-benzoxazin-3-one (PubChem CID 82154054) has the molecular formula C10H11NO4 and a molecular weight of 209.20 g/mol. Its IUPAC name is 6-(hydroxymethyl)-8-methoxy-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(hydroxymethyl)-8-methoxy-4H-1,4-benzoxazin-3-one
PubChem CID82154054
Molecular FormulaC10H11NO4
Molecular Weight209.20 g/mol
Exact Mass209.07
IUPAC Name6-(hydroxymethyl)-8-methoxy-4H-1,4-benzoxazin-3-one
SMILESCOc1cc(CO)cc2c1OCC(=O)N2
InChIInChI=1S/C10H11NO4/c1-14-8-3-6(4-12)2-7-10(8)15-5-9(13)11-7/h2-3,12H,4-5H2,1H3,(H,11,13)
InChIKeyAZUUIIRVDQKRJN-UHFFFAOYSA-N
XLogP0.52
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.20
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2H-1,4-Benzoxazin-3(4H)-one, 4-(2,3-dihydroxypropyl)-8-methoxy-2-methyl-6-propyl-
CID 3040328
2H-1,4-Benzoxazin-3(4H)-one, 4-(2,3-dihydroxypropyl)-8-methoxy-2-methyl-6-(2-peopwnyl)-
CID 3040333
8-methoxy-6-prop-2-enyl-4H-1,4-benzoxazine-2,3-dione
CID 12803693
methyl 8-methoxy-2,3-dioxo-4H-1,4-benzoxazine-6-carboxylate
CID 12803694
8-methoxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylic acid
CID 226645
N-(2-fluorophenyl)-2-[4-(hydroxymethyl)-2-methoxyphenoxy]acetamide
CID 1266147
N-(4-fluorophenyl)-2-[4-(hydroxymethyl)-2-methoxyphenoxy]acetamide
CID 894355
2-[2-ethoxy-4-(hydroxymethyl)phenoxy]-N-(4-fluorophenyl)acetamide
CID 900816
2-[2-ethoxy-4-(hydroxymethyl)phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2986175
Benzoxazin-3-one
CID 18452464
7-Fluoro-6-(hydroxymethyl)-2H-1,4-benzoxazin-3(4H)-one
CID 21873686
7,8-Difluoro-6-hydroxymethyl-4h-benzo[1,4]oxazin-3-one
CID 22326711

Frequently Asked Questions

What is the IUPAC name of 6-(hydroxymethyl)-8-methoxy-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-(hydroxymethyl)-8-methoxy-4H-1,4-benzoxazin-3-one (CID 82154054) is 6-(hydroxymethyl)-8-methoxy-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(hydroxymethyl)-8-methoxy-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(hydroxymethyl)-8-methoxy-4H-1,4-benzoxazin-3-one is COc1cc(CO)cc2c1OCC(=O)N2.
What is the InChIKey of 6-(hydroxymethyl)-8-methoxy-4H-1,4-benzoxazin-3-one?
The InChIKey is AZUUIIRVDQKRJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO4/c1-14-8-3-6(4-12)2-7-10(8)15-5-9(13)11-7/h2-3,12H,4-5H2,1H3,(H,11,13).
What are the key properties of 6-(hydroxymethyl)-8-methoxy-4H-1,4-benzoxazin-3-one?
6-(hydroxymethyl)-8-methoxy-4H-1,4-benzoxazin-3-one has a molecular weight of 209.20 g/mol, XLogP of 0.52, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(hydroxymethyl)-8-methoxy-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 82154054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).