2-ethyl-7-(hydroxymethyl)-4-methyl-1,4-benzoxazin-3-one

C12H15NO3 — CID 82338580

IUPAC2-ethyl-7-(hydroxymethyl)-4-methyl-1,4-benzoxazin-3-one
SMILESCCC1Oc2cc(CO)ccc2N(C)C1=O
InChIInChI=1S/C12H15NO3/c1-3-10-12(15)13(2)9-5-4-8(7-14)6-11(9)16-10/h4-6,10,14H,3,7H2,1-2H3
InChIKeyZDOUXBJHLWMVJT-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.31
Rot. Bonds2

About 2-ethyl-7-(hydroxymethyl)-4-methyl-1,4-benzoxazin-3-one

2-ethyl-7-(hydroxymethyl)-4-methyl-1,4-benzoxazin-3-one (PubChem CID 82338580) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 2-ethyl-7-(hydroxymethyl)-4-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2-ethyl-7-(hydroxymethyl)-4-methyl-1,4-benzoxazin-3-one
PubChem CID82338580
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name2-ethyl-7-(hydroxymethyl)-4-methyl-1,4-benzoxazin-3-one
SMILESCCC1Oc2cc(CO)ccc2N(C)C1=O
InChIInChI=1S/C12H15NO3/c1-3-10-12(15)13(2)9-5-4-8(7-14)6-11(9)16-10/h4-6,10,14H,3,7H2,1-2H3
InChIKeyZDOUXBJHLWMVJT-UHFFFAOYSA-N
XLogP1.31
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-ethyl-7-(hydroxymethyl)-4-methyl-1,4-benzoxazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-benzyl-2-ethyl-7-(hydroxymethyl)-1,4-benzoxazin-3-one
CID 82338571
2-[2-ethyl-7-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]-2-methylpropanoic acid
CID 82338594
2-[2-ethyl-7-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid
CID 82338568
2-[2-ethyl-6-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]-2-methylpropanoic acid
CID 82338377
2-ethyl-6-(hydroxymethyl)-4-(2-oxopropyl)-1,4-benzoxazin-3-one
CID 82338367
2-ethyl-6-(1-hydroxyethyl)-4-methyl-1,4-benzoxazin-3-one
CID 82354955
7-amino-4-methyl-2-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one
CID 82229214
7-(aminomethyl)-4-[3-(dimethylamino)propyl]-2-ethyl-1,4-benzoxazin-3-one
CID 82338672
3-[7-(hydroxymethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoic acid
CID 82338436
6-(1-aminoethyl)-2-ethyl-4-methyl-1,4-benzoxazin-3-one
CID 82025543
2-ethyl-4-methyl-7-[4-(oxan-4-yl)anilino]-1,4-benzoxazin-3-one
CID 167300072
7-(hydroxymethyl)-4-(3-methylbutyl)-2-propan-2-yl-1,4-benzoxazin-3-one
CID 82338610

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-7-(hydroxymethyl)-4-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 2-ethyl-7-(hydroxymethyl)-4-methyl-1,4-benzoxazin-3-one (CID 82338580) is 2-ethyl-7-(hydroxymethyl)-4-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 2-ethyl-7-(hydroxymethyl)-4-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 2-ethyl-7-(hydroxymethyl)-4-methyl-1,4-benzoxazin-3-one is CCC1Oc2cc(CO)ccc2N(C)C1=O.
What is the InChIKey of 2-ethyl-7-(hydroxymethyl)-4-methyl-1,4-benzoxazin-3-one?
The InChIKey is ZDOUXBJHLWMVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-3-10-12(15)13(2)9-5-4-8(7-14)6-11(9)16-10/h4-6,10,14H,3,7H2,1-2H3.
What are the key properties of 2-ethyl-7-(hydroxymethyl)-4-methyl-1,4-benzoxazin-3-one?
2-ethyl-7-(hydroxymethyl)-4-methyl-1,4-benzoxazin-3-one has a molecular weight of 221.26 g/mol, XLogP of 1.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-7-(hydroxymethyl)-4-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 82338580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).