4-(2,3-dihydroxypropyl)-2-ethyl-1,4-benzoxazin-3-one

C13H17NO4 — CID 3040330

IUPAC4-(2,3-dihydroxypropyl)-2-ethyl-1,4-benzoxazin-3-one
SMILESCCC1Oc2ccccc2N(CC(O)CO)C1=O
InChIInChI=1S/C13H17NO4/c1-2-11-13(17)14(7-9(16)8-15)10-5-3-4-6-12(10)18-11/h3-6,9,11,15-16H,2,7-8H2,1H3
InChIKeyYYTFPQUILILPMD-UHFFFAOYSA-N
MW251.28 g/mol
LogP0.54
Rot. Bonds4

About 4-(2,3-dihydroxypropyl)-2-ethyl-1,4-benzoxazin-3-one

4-(2,3-dihydroxypropyl)-2-ethyl-1,4-benzoxazin-3-one (PubChem CID 3040330) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 4-(2,3-dihydroxypropyl)-2-ethyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-(2,3-dihydroxypropyl)-2-ethyl-1,4-benzoxazin-3-one
PubChem CID3040330
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name4-(2,3-dihydroxypropyl)-2-ethyl-1,4-benzoxazin-3-one
SMILESCCC1Oc2ccccc2N(CC(O)CO)C1=O
InChIInChI=1S/C13H17NO4/c1-2-11-13(17)14(7-9(16)8-15)10-5-3-4-6-12(10)18-11/h3-6,9,11,15-16H,2,7-8H2,1H3
InChIKeyYYTFPQUILILPMD-UHFFFAOYSA-N
XLogP0.54
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydroxypropyl)-2-ethyl-1,4-benzoxazin-3-one?
The IUPAC name of 4-(2,3-dihydroxypropyl)-2-ethyl-1,4-benzoxazin-3-one (CID 3040330) is 4-(2,3-dihydroxypropyl)-2-ethyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-(2,3-dihydroxypropyl)-2-ethyl-1,4-benzoxazin-3-one?
The canonical SMILES for 4-(2,3-dihydroxypropyl)-2-ethyl-1,4-benzoxazin-3-one is CCC1Oc2ccccc2N(CC(O)CO)C1=O.
What is the InChIKey of 4-(2,3-dihydroxypropyl)-2-ethyl-1,4-benzoxazin-3-one?
The InChIKey is YYTFPQUILILPMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-2-11-13(17)14(7-9(16)8-15)10-5-3-4-6-12(10)18-11/h3-6,9,11,15-16H,2,7-8H2,1H3.
What are the key properties of 4-(2,3-dihydroxypropyl)-2-ethyl-1,4-benzoxazin-3-one?
4-(2,3-dihydroxypropyl)-2-ethyl-1,4-benzoxazin-3-one has a molecular weight of 251.28 g/mol, XLogP of 0.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydroxypropyl)-2-ethyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 3040330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).