2-ethyl-6-(hydroxymethyl)-4-(2-oxopropyl)-1,4-benzoxazin-3-one

C14H17NO4 — CID 82338367

IUPAC2-ethyl-6-(hydroxymethyl)-4-(2-oxopropyl)-1,4-benzoxazin-3-one
SMILESCCC1Oc2ccc(CO)cc2N(CC(C)=O)C1=O
InChIInChI=1S/C14H17NO4/c1-3-12-14(18)15(7-9(2)17)11-6-10(8-16)4-5-13(11)19-12/h4-6,12,16H,3,7-8H2,1-2H3
InChIKeySWGYYVJVKQHYOU-UHFFFAOYSA-N
MW263.29 g/mol
LogP1.27
Rot. Bonds4

About 2-ethyl-6-(hydroxymethyl)-4-(2-oxopropyl)-1,4-benzoxazin-3-one

2-ethyl-6-(hydroxymethyl)-4-(2-oxopropyl)-1,4-benzoxazin-3-one (PubChem CID 82338367) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is 2-ethyl-6-(hydroxymethyl)-4-(2-oxopropyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2-ethyl-6-(hydroxymethyl)-4-(2-oxopropyl)-1,4-benzoxazin-3-one
PubChem CID82338367
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name2-ethyl-6-(hydroxymethyl)-4-(2-oxopropyl)-1,4-benzoxazin-3-one
SMILESCCC1Oc2ccc(CO)cc2N(CC(C)=O)C1=O
InChIInChI=1S/C14H17NO4/c1-3-12-14(18)15(7-9(2)17)11-6-10(8-16)4-5-13(11)19-12/h4-6,12,16H,3,7-8H2,1-2H3
InChIKeySWGYYVJVKQHYOU-UHFFFAOYSA-N
XLogP1.27
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-ethyl-6-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]-2-methylpropanoic acid
CID 82338377
2-[(2S)-6-chloro-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid
CID 7080943
4-benzyl-2-ethyl-7-(hydroxymethyl)-1,4-benzoxazin-3-one
CID 82338571
2-ethyl-7-(hydroxymethyl)-4-methyl-1,4-benzoxazin-3-one
CID 82338580
4-(2-aminoethyl)-2,6-diethyl-1,4-benzoxazin-3-one
CID 82142313
2-[2-ethyl-7-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]-2-methylpropanoic acid
CID 82338594
2-[6-(hydroxymethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-methylacetamide
CID 82338293
2-[6-(hydroxymethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetohydrazide
CID 82338257
N-benzyl-2-(6-chloro-2-ethyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 3267583
6-(1-aminopropyl)-2-ethyl-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one
CID 82025915
4-[2-(azepan-1-yl)-2-oxoethyl]-2-ethyl-6-methyl-1,4-benzoxazin-3-one
CID 122176492
2-[2-ethyl-7-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid
CID 82338568

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-6-(hydroxymethyl)-4-(2-oxopropyl)-1,4-benzoxazin-3-one?
The IUPAC name of 2-ethyl-6-(hydroxymethyl)-4-(2-oxopropyl)-1,4-benzoxazin-3-one (CID 82338367) is 2-ethyl-6-(hydroxymethyl)-4-(2-oxopropyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 2-ethyl-6-(hydroxymethyl)-4-(2-oxopropyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 2-ethyl-6-(hydroxymethyl)-4-(2-oxopropyl)-1,4-benzoxazin-3-one is CCC1Oc2ccc(CO)cc2N(CC(C)=O)C1=O.
What is the InChIKey of 2-ethyl-6-(hydroxymethyl)-4-(2-oxopropyl)-1,4-benzoxazin-3-one?
The InChIKey is SWGYYVJVKQHYOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c1-3-12-14(18)15(7-9(2)17)11-6-10(8-16)4-5-13(11)19-12/h4-6,12,16H,3,7-8H2,1-2H3.
What are the key properties of 2-ethyl-6-(hydroxymethyl)-4-(2-oxopropyl)-1,4-benzoxazin-3-one?
2-ethyl-6-(hydroxymethyl)-4-(2-oxopropyl)-1,4-benzoxazin-3-one has a molecular weight of 263.29 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6-(hydroxymethyl)-4-(2-oxopropyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 82338367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).