4-(2,3-dihydroxypropyl)-6-methoxy-2-methyl-1,4-benzoxazin-3-one

C13H17NO5 — CID 3040332

IUPAC4-(2,3-dihydroxypropyl)-6-methoxy-2-methyl-1,4-benzoxazin-3-one
SMILESCOc1ccc2c(c1)N(CC(O)CO)C(=O)C(C)O2
InChIInChI=1S/C13H17NO5/c1-8-13(17)14(6-9(16)7-15)11-5-10(18-2)3-4-12(11)19-8/h3-5,8-9,15-16H,6-7H2,1-2H3
InChIKeyJTGYANNQAYVGBS-UHFFFAOYSA-N
MW267.28 g/mol
LogP0.16
Rot. Bonds4

About 4-(2,3-dihydroxypropyl)-6-methoxy-2-methyl-1,4-benzoxazin-3-one

4-(2,3-dihydroxypropyl)-6-methoxy-2-methyl-1,4-benzoxazin-3-one (PubChem CID 3040332) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is 4-(2,3-dihydroxypropyl)-6-methoxy-2-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-(2,3-dihydroxypropyl)-6-methoxy-2-methyl-1,4-benzoxazin-3-one
PubChem CID3040332
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Name4-(2,3-dihydroxypropyl)-6-methoxy-2-methyl-1,4-benzoxazin-3-one
SMILESCOc1ccc2c(c1)N(CC(O)CO)C(=O)C(C)O2
InChIInChI=1S/C13H17NO5/c1-8-13(17)14(6-9(16)7-15)11-5-10(18-2)3-4-12(11)19-8/h3-5,8-9,15-16H,6-7H2,1-2H3
InChIKeyJTGYANNQAYVGBS-UHFFFAOYSA-N
XLogP0.16
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydroxypropyl)-6-methoxy-2-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 4-(2,3-dihydroxypropyl)-6-methoxy-2-methyl-1,4-benzoxazin-3-one (CID 3040332) is 4-(2,3-dihydroxypropyl)-6-methoxy-2-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-(2,3-dihydroxypropyl)-6-methoxy-2-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 4-(2,3-dihydroxypropyl)-6-methoxy-2-methyl-1,4-benzoxazin-3-one is COc1ccc2c(c1)N(CC(O)CO)C(=O)C(C)O2.
What is the InChIKey of 4-(2,3-dihydroxypropyl)-6-methoxy-2-methyl-1,4-benzoxazin-3-one?
The InChIKey is JTGYANNQAYVGBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5/c1-8-13(17)14(6-9(16)7-15)11-5-10(18-2)3-4-12(11)19-8/h3-5,8-9,15-16H,6-7H2,1-2H3.
What are the key properties of 4-(2,3-dihydroxypropyl)-6-methoxy-2-methyl-1,4-benzoxazin-3-one?
4-(2,3-dihydroxypropyl)-6-methoxy-2-methyl-1,4-benzoxazin-3-one has a molecular weight of 267.28 g/mol, XLogP of 0.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydroxypropyl)-6-methoxy-2-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 3040332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).