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

C12H15NO3 — CID 22623043

IUPAC6-(1-hydroxypropyl)-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCCC(O)c1ccc2c(c1)NC(=O)C(C)O2
InChIInChI=1S/C12H15NO3/c1-3-10(14)8-4-5-11-9(6-8)13-12(15)7(2)16-11/h4-7,10,14H,3H2,1-2H3,(H,13,15)
InChIKeyWQNHYDLEADMYAG-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.85
Rot. Bonds2

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

6-(1-hydroxypropyl)-2-methyl-4H-1,4-benzoxazin-3-one (PubChem CID 22623043) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 6-(1-hydroxypropyl)-2-methyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(1-hydroxypropyl)-2-methyl-4H-1,4-benzoxazin-3-one
PubChem CID22623043
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name6-(1-hydroxypropyl)-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCCC(O)c1ccc2c(c1)NC(=O)C(C)O2
InChIInChI=1S/C12H15NO3/c1-3-10(14)8-4-5-11-9(6-8)13-12(15)7(2)16-11/h4-7,10,14H,3H2,1-2H3,(H,13,15)
InChIKeyWQNHYDLEADMYAG-UHFFFAOYSA-N
XLogP1.85
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-[(1R)-1-hydroxypropyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 82758141
6-[2-(diethylamino)-1-hydroxyethyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 82216201
6-[dimethylamino(hydroxy)methyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 116909591
6-[1-hydroxy-2-[2-hydroxyethyl(methyl)amino]ethyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 82216203
6-(1-amino-3-chloropropyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 116937736
3-methyl-2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)butanoic acid
CID 82485901
6-[1-(dimethylamino)-3-hydroxypropyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 116907684
6-(1-amino-3-oxobutyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 116940571
6-[1-hydroxy-3-(3-methylpiperidin-1-yl)propyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 110830655
6-[2-amino-1-(methylamino)ethyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 116855713
6-(2-aminobutyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 82255173
6-(1,2-diamino-2-methylpropyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 116932657

Frequently Asked Questions

What is the IUPAC name of 6-(1-hydroxypropyl)-2-methyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-(1-hydroxypropyl)-2-methyl-4H-1,4-benzoxazin-3-one (CID 22623043) is 6-(1-hydroxypropyl)-2-methyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(1-hydroxypropyl)-2-methyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(1-hydroxypropyl)-2-methyl-4H-1,4-benzoxazin-3-one is CCC(O)c1ccc2c(c1)NC(=O)C(C)O2.
What is the InChIKey of 6-(1-hydroxypropyl)-2-methyl-4H-1,4-benzoxazin-3-one?
The InChIKey is WQNHYDLEADMYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-3-10(14)8-4-5-11-9(6-8)13-12(15)7(2)16-11/h4-7,10,14H,3H2,1-2H3,(H,13,15).
What are the key properties of 6-(1-hydroxypropyl)-2-methyl-4H-1,4-benzoxazin-3-one?
6-(1-hydroxypropyl)-2-methyl-4H-1,4-benzoxazin-3-one has a molecular weight of 221.26 g/mol, XLogP of 1.85, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-hydroxypropyl)-2-methyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 22623043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).