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

C13H17NO5 — CID 82338290

IUPAC4-(2,3-dihydroxypropyl)-6-(hydroxymethyl)-2-methyl-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(CO)cc2N(CC(O)CO)C1=O
InChIInChI=1S/C13H17NO5/c1-8-13(18)14(5-10(17)7-16)11-4-9(6-15)2-3-12(11)19-8/h2-4,8,10,15-17H,5-7H2,1H3
InChIKeyJGZAKGDGEGXEEH-UHFFFAOYSA-N
MW267.28 g/mol
LogP-0.35
Rot. Bonds4

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

4-(2,3-dihydroxypropyl)-6-(hydroxymethyl)-2-methyl-1,4-benzoxazin-3-one (PubChem CID 82338290) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is 4-(2,3-dihydroxypropyl)-6-(hydroxymethyl)-2-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-(2,3-dihydroxypropyl)-6-(hydroxymethyl)-2-methyl-1,4-benzoxazin-3-one
PubChem CID82338290
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Name4-(2,3-dihydroxypropyl)-6-(hydroxymethyl)-2-methyl-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(CO)cc2N(CC(O)CO)C1=O
InChIInChI=1S/C13H17NO5/c1-8-13(18)14(5-10(17)7-16)11-4-9(6-15)2-3-12(11)19-8/h2-4,8,10,15-17H,5-7H2,1H3
InChIKeyJGZAKGDGEGXEEH-UHFFFAOYSA-N
XLogP-0.35
TPSA90.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 5-0.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydroxypropyl)-6-(hydroxymethyl)-2-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 4-(2,3-dihydroxypropyl)-6-(hydroxymethyl)-2-methyl-1,4-benzoxazin-3-one (CID 82338290) is 4-(2,3-dihydroxypropyl)-6-(hydroxymethyl)-2-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-(2,3-dihydroxypropyl)-6-(hydroxymethyl)-2-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 4-(2,3-dihydroxypropyl)-6-(hydroxymethyl)-2-methyl-1,4-benzoxazin-3-one is CC1Oc2ccc(CO)cc2N(CC(O)CO)C1=O.
What is the InChIKey of 4-(2,3-dihydroxypropyl)-6-(hydroxymethyl)-2-methyl-1,4-benzoxazin-3-one?
The InChIKey is JGZAKGDGEGXEEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5/c1-8-13(18)14(5-10(17)7-16)11-4-9(6-15)2-3-12(11)19-8/h2-4,8,10,15-17H,5-7H2,1H3.
What are the key properties of 4-(2,3-dihydroxypropyl)-6-(hydroxymethyl)-2-methyl-1,4-benzoxazin-3-one?
4-(2,3-dihydroxypropyl)-6-(hydroxymethyl)-2-methyl-1,4-benzoxazin-3-one has a molecular weight of 267.28 g/mol, XLogP of -0.35, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydroxypropyl)-6-(hydroxymethyl)-2-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 82338290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).