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

C12H16N2O2 — CID 59150306

IUPAC2,2,4-trimethyl-6-(methylamino)-1,4-benzoxazin-3-one
SMILESCNc1ccc2c(c1)N(C)C(=O)C(C)(C)O2
InChIInChI=1S/C12H16N2O2/c1-12(2)11(15)14(4)9-7-8(13-3)5-6-10(9)16-12/h5-7,13H,1-4H3
InChIKeyZYLJRFRPYWTMHG-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.86
Rot. Bonds1

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

2,2,4-trimethyl-6-(methylamino)-1,4-benzoxazin-3-one (PubChem CID 59150306) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 2,2,4-trimethyl-6-(methylamino)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2,2,4-trimethyl-6-(methylamino)-1,4-benzoxazin-3-one
PubChem CID59150306
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name2,2,4-trimethyl-6-(methylamino)-1,4-benzoxazin-3-one
SMILESCNc1ccc2c(c1)N(C)C(=O)C(C)(C)O2
InChIInChI=1S/C12H16N2O2/c1-12(2)11(15)14(4)9-7-8(13-3)5-6-10(9)16-12/h5-7,13H,1-4H3
InChIKeyZYLJRFRPYWTMHG-UHFFFAOYSA-N
XLogP1.86
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,4-trimethyl-6-(methylamino)-1,4-benzoxazin-3-one?
The IUPAC name of 2,2,4-trimethyl-6-(methylamino)-1,4-benzoxazin-3-one (CID 59150306) is 2,2,4-trimethyl-6-(methylamino)-1,4-benzoxazin-3-one.
What is the SMILES notation for 2,2,4-trimethyl-6-(methylamino)-1,4-benzoxazin-3-one?
The canonical SMILES for 2,2,4-trimethyl-6-(methylamino)-1,4-benzoxazin-3-one is CNc1ccc2c(c1)N(C)C(=O)C(C)(C)O2.
What is the InChIKey of 2,2,4-trimethyl-6-(methylamino)-1,4-benzoxazin-3-one?
The InChIKey is ZYLJRFRPYWTMHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-12(2)11(15)14(4)9-7-8(13-3)5-6-10(9)16-12/h5-7,13H,1-4H3.
What are the key properties of 2,2,4-trimethyl-6-(methylamino)-1,4-benzoxazin-3-one?
2,2,4-trimethyl-6-(methylamino)-1,4-benzoxazin-3-one has a molecular weight of 220.27 g/mol, XLogP of 1.86, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4-trimethyl-6-(methylamino)-1,4-benzoxazin-3-one is sourced from PubChem (CID 59150306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).