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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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).