2-methyl-6-(methylamino)-4-(2-oxopropyl)-1,4-benzoxazin-3-one

C13H16N2O3 — CID 115234598

IUPAC2-methyl-6-(methylamino)-4-(2-oxopropyl)-1,4-benzoxazin-3-one
SMILESCNc1ccc2c(c1)N(CC(C)=O)C(=O)C(C)O2
InChIInChI=1S/C13H16N2O3/c1-8(16)7-15-11-6-10(14-3)4-5-12(11)18-9(2)13(15)17/h4-6,9,14H,7H2,1-3H3
InChIKeyNQYBRFOZIKTMBG-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.43
Rot. Bonds3

About 2-methyl-6-(methylamino)-4-(2-oxopropyl)-1,4-benzoxazin-3-one

2-methyl-6-(methylamino)-4-(2-oxopropyl)-1,4-benzoxazin-3-one (PubChem CID 115234598) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 2-methyl-6-(methylamino)-4-(2-oxopropyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2-methyl-6-(methylamino)-4-(2-oxopropyl)-1,4-benzoxazin-3-one
PubChem CID115234598
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name2-methyl-6-(methylamino)-4-(2-oxopropyl)-1,4-benzoxazin-3-one
SMILESCNc1ccc2c(c1)N(CC(C)=O)C(=O)C(C)O2
InChIInChI=1S/C13H16N2O3/c1-8(16)7-15-11-6-10(14-3)4-5-12(11)18-9(2)13(15)17/h4-6,9,14H,7H2,1-3H3
InChIKeyNQYBRFOZIKTMBG-UHFFFAOYSA-N
XLogP1.43
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-[2-methyl-6-(methylamino)-3-oxo-1,4-benzoxazin-4-yl]acetonitrile
CID 115130880
4-(2-aminoacetyl)-2-methyl-6-(methylamino)-1,4-benzoxazin-3-one
CID 115151571
4-(2-aminopropanoyl)-2-methyl-6-(methylamino)-1,4-benzoxazin-3-one
CID 115152308
2-[6-(hydroxymethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-methylacetamide
CID 82338293
2-[(2R)-2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl]-N,N-dimethylacetamide
CID 95051568
4-[[2-(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]benzoic acid
CID 23409301
2-(6-chloro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(4-fluorophenyl)acetamide
CID 23409151
(2R)-2,6-dimethyl-4-[2-(4-methylphenyl)-2-oxoethyl]-1,4-benzoxazin-3-one
CID 1431536
2-[6-(hydroxymethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetohydrazide
CID 82338257
methyl 2-[6-(aminomethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetate
CID 82338889
ethyl 2-[(2S)-2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate
CID 7242054
2-[6-(2-chloroacetyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid
CID 82019444

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(methylamino)-4-(2-oxopropyl)-1,4-benzoxazin-3-one?
The IUPAC name of 2-methyl-6-(methylamino)-4-(2-oxopropyl)-1,4-benzoxazin-3-one (CID 115234598) is 2-methyl-6-(methylamino)-4-(2-oxopropyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 2-methyl-6-(methylamino)-4-(2-oxopropyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 2-methyl-6-(methylamino)-4-(2-oxopropyl)-1,4-benzoxazin-3-one is CNc1ccc2c(c1)N(CC(C)=O)C(=O)C(C)O2.
What is the InChIKey of 2-methyl-6-(methylamino)-4-(2-oxopropyl)-1,4-benzoxazin-3-one?
The InChIKey is NQYBRFOZIKTMBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-8(16)7-15-11-6-10(14-3)4-5-12(11)18-9(2)13(15)17/h4-6,9,14H,7H2,1-3H3.
What are the key properties of 2-methyl-6-(methylamino)-4-(2-oxopropyl)-1,4-benzoxazin-3-one?
2-methyl-6-(methylamino)-4-(2-oxopropyl)-1,4-benzoxazin-3-one has a molecular weight of 248.28 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(methylamino)-4-(2-oxopropyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 115234598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).