2-methyl-4-(2-oxobutyl)-1,4-benzoxazin-3-one

C13H15NO3 — CID 62038277

IUPAC2-methyl-4-(2-oxobutyl)-1,4-benzoxazin-3-one
SMILESCCC(=O)CN1C(=O)C(C)Oc2ccccc21
InChIInChI=1S/C13H15NO3/c1-3-10(15)8-14-11-6-4-5-7-12(11)17-9(2)13(14)16/h4-7,9H,3,8H2,1-2H3
InChIKeyYWBXDYPFXSCYCS-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.78
Rot. Bonds3

About 2-methyl-4-(2-oxobutyl)-1,4-benzoxazin-3-one

2-methyl-4-(2-oxobutyl)-1,4-benzoxazin-3-one (PubChem CID 62038277) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 2-methyl-4-(2-oxobutyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2-methyl-4-(2-oxobutyl)-1,4-benzoxazin-3-one
PubChem CID62038277
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name2-methyl-4-(2-oxobutyl)-1,4-benzoxazin-3-one
SMILESCCC(=O)CN1C(=O)C(C)Oc2ccccc21
InChIInChI=1S/C13H15NO3/c1-3-10(15)8-14-11-6-4-5-7-12(11)17-9(2)13(14)16/h4-7,9H,3,8H2,1-2H3
InChIKeyYWBXDYPFXSCYCS-UHFFFAOYSA-N
XLogP1.78
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N,N-dimethyl-2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 95051578
2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetohydrazide
CID 28520009
N-butyl-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 18132070
2-methyl-4-[2-(4-methylphenyl)-2-oxoethyl]-1,4-benzoxazin-3-one
CID 3227578
2-methyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one
CID 18131937
2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-propan-2-ylacetamide
CID 7437484
2-methyl-4-pentyl-1,4-benzoxazin-3-one
CID 117007341
N-[(2S)-butan-2-yl]-2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 28522105
(2S)-2-methyl-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzoxazin-3-one
CID 1455485
N'-methyl-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N'-phenylacetohydrazide
CID 18132260
(4-ethylphenyl) 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate
CID 16581545
N-[2-(ethylamino)ethyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride
CID 119507397

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(2-oxobutyl)-1,4-benzoxazin-3-one?
The IUPAC name of 2-methyl-4-(2-oxobutyl)-1,4-benzoxazin-3-one (CID 62038277) is 2-methyl-4-(2-oxobutyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 2-methyl-4-(2-oxobutyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 2-methyl-4-(2-oxobutyl)-1,4-benzoxazin-3-one is CCC(=O)CN1C(=O)C(C)Oc2ccccc21.
What is the InChIKey of 2-methyl-4-(2-oxobutyl)-1,4-benzoxazin-3-one?
The InChIKey is YWBXDYPFXSCYCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-3-10(15)8-14-11-6-4-5-7-12(11)17-9(2)13(14)16/h4-7,9H,3,8H2,1-2H3.
What are the key properties of 2-methyl-4-(2-oxobutyl)-1,4-benzoxazin-3-one?
2-methyl-4-(2-oxobutyl)-1,4-benzoxazin-3-one has a molecular weight of 233.27 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(2-oxobutyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 62038277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).