4-acetyl-2-methyl-6-(methylaminomethyl)-1,4-benzoxazin-3-one

C13H16N2O3 — CID 115191171

IUPAC4-acetyl-2-methyl-6-(methylaminomethyl)-1,4-benzoxazin-3-one
SMILESCNCc1ccc2c(c1)N(C(C)=O)C(=O)C(C)O2
InChIInChI=1S/C13H16N2O3/c1-8-13(17)15(9(2)16)11-6-10(7-14-3)4-5-12(11)18-8/h4-6,8,14H,7H2,1-3H3
InChIKeyYOINVONDPNWBPD-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.07
Rot. Bonds2

About 4-acetyl-2-methyl-6-(methylaminomethyl)-1,4-benzoxazin-3-one

4-acetyl-2-methyl-6-(methylaminomethyl)-1,4-benzoxazin-3-one (PubChem CID 115191171) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 4-acetyl-2-methyl-6-(methylaminomethyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-acetyl-2-methyl-6-(methylaminomethyl)-1,4-benzoxazin-3-one
PubChem CID115191171
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name4-acetyl-2-methyl-6-(methylaminomethyl)-1,4-benzoxazin-3-one
SMILESCNCc1ccc2c(c1)N(C(C)=O)C(=O)C(C)O2
InChIInChI=1S/C13H16N2O3/c1-8-13(17)15(9(2)16)11-6-10(7-14-3)4-5-12(11)18-8/h4-6,8,14H,7H2,1-3H3
InChIKeyYOINVONDPNWBPD-UHFFFAOYSA-N
XLogP1.07
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-2-methyl-6-(methylaminomethyl)-1,4-benzoxazin-3-one?
The IUPAC name of 4-acetyl-2-methyl-6-(methylaminomethyl)-1,4-benzoxazin-3-one (CID 115191171) is 4-acetyl-2-methyl-6-(methylaminomethyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-acetyl-2-methyl-6-(methylaminomethyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 4-acetyl-2-methyl-6-(methylaminomethyl)-1,4-benzoxazin-3-one is CNCc1ccc2c(c1)N(C(C)=O)C(=O)C(C)O2.
What is the InChIKey of 4-acetyl-2-methyl-6-(methylaminomethyl)-1,4-benzoxazin-3-one?
The InChIKey is YOINVONDPNWBPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-8-13(17)15(9(2)16)11-6-10(7-14-3)4-5-12(11)18-8/h4-6,8,14H,7H2,1-3H3.
What are the key properties of 4-acetyl-2-methyl-6-(methylaminomethyl)-1,4-benzoxazin-3-one?
4-acetyl-2-methyl-6-(methylaminomethyl)-1,4-benzoxazin-3-one has a molecular weight of 248.28 g/mol, XLogP of 1.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-2-methyl-6-(methylaminomethyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 115191171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).