6-(1-amino-2-hydroxypropyl)-4-methyl-1,4-benzoxazin-3-one

C12H16N2O3 — CID 116859583

IUPAC6-(1-amino-2-hydroxypropyl)-4-methyl-1,4-benzoxazin-3-one
SMILESCC(O)C(N)c1ccc2c(c1)N(C)C(=O)CO2
InChIInChI=1S/C12H16N2O3/c1-7(15)12(13)8-3-4-10-9(5-8)14(2)11(16)6-17-10/h3-5,7,12,15H,6,13H2,1-2H3
InChIKeyATRQYKJIIUGMCJ-UHFFFAOYSA-N
MW236.27 g/mol
LogP0.42
Rot. Bonds2

About 6-(1-amino-2-hydroxypropyl)-4-methyl-1,4-benzoxazin-3-one

6-(1-amino-2-hydroxypropyl)-4-methyl-1,4-benzoxazin-3-one (PubChem CID 116859583) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 6-(1-amino-2-hydroxypropyl)-4-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(1-amino-2-hydroxypropyl)-4-methyl-1,4-benzoxazin-3-one
PubChem CID116859583
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name6-(1-amino-2-hydroxypropyl)-4-methyl-1,4-benzoxazin-3-one
SMILESCC(O)C(N)c1ccc2c(c1)N(C)C(=O)CO2
InChIInChI=1S/C12H16N2O3/c1-7(15)12(13)8-3-4-10-9(5-8)14(2)11(16)6-17-10/h3-5,7,12,15H,6,13H2,1-2H3
InChIKeyATRQYKJIIUGMCJ-UHFFFAOYSA-N
XLogP0.42
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-(1,4-diamino-2-methylbutyl)-4-methyl-1,4-benzoxazin-3-one
CID 116934050
6-(2-amino-1-hydroxy-2-methylpropyl)-4-methyl-1,4-benzoxazin-3-one
CID 116836099
6-(1,2-diaminoethyl)-4-methyl-1,4-benzoxazin-3-one
CID 116855498
2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)propanoic acid
CID 82496514
methyl 2-amino-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetate
CID 116856936
2-[amino-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]butanenitrile
CID 116946210
ethyl 2-hydroxy-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetate
CID 117416741
6-[3-amino-1-(methylamino)butyl]-4-methyl-1,4-benzoxazin-3-one
CID 116948897
6-[dimethylamino(sulfanyl)methyl]-4-methyl-1,4-benzoxazin-3-one
CID 116909435
methyl 2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butanoate
CID 116964415
5-(1-amino-2-hydroxypropyl)-1-methyl-3H-indol-2-one
CID 116859553
4-methyl-6-[3-methyl-1-(methylamino)butan-2-yl]-1,4-benzoxazin-3-one
CID 116964341

Frequently Asked Questions

What is the IUPAC name of 6-(1-amino-2-hydroxypropyl)-4-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-(1-amino-2-hydroxypropyl)-4-methyl-1,4-benzoxazin-3-one (CID 116859583) is 6-(1-amino-2-hydroxypropyl)-4-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(1-amino-2-hydroxypropyl)-4-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(1-amino-2-hydroxypropyl)-4-methyl-1,4-benzoxazin-3-one is CC(O)C(N)c1ccc2c(c1)N(C)C(=O)CO2.
What is the InChIKey of 6-(1-amino-2-hydroxypropyl)-4-methyl-1,4-benzoxazin-3-one?
The InChIKey is ATRQYKJIIUGMCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-7(15)12(13)8-3-4-10-9(5-8)14(2)11(16)6-17-10/h3-5,7,12,15H,6,13H2,1-2H3.
What are the key properties of 6-(1-amino-2-hydroxypropyl)-4-methyl-1,4-benzoxazin-3-one?
6-(1-amino-2-hydroxypropyl)-4-methyl-1,4-benzoxazin-3-one has a molecular weight of 236.27 g/mol, XLogP of 0.42, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-amino-2-hydroxypropyl)-4-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 116859583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).