1-[6-(methylamino)-3-oxo-1,4-benzoxazin-4-yl]propane-1,2-dione

C12H12N2O4 — CID 115175502

IUPAC1-[6-(methylamino)-3-oxo-1,4-benzoxazin-4-yl]propane-1,2-dione
SMILESCNc1ccc2c(c1)N(C(=O)C(C)=O)C(=O)CO2
InChIInChI=1S/C12H12N2O4/c1-7(15)12(17)14-9-5-8(13-2)3-4-10(9)18-6-11(14)16/h3-5,13H,6H2,1-2H3
InChIKeyQKHKDMGODYJGIO-UHFFFAOYSA-N
MW248.24 g/mol
LogP0.57
Rot. Bonds2

About 1-[6-(methylamino)-3-oxo-1,4-benzoxazin-4-yl]propane-1,2-dione

1-[6-(methylamino)-3-oxo-1,4-benzoxazin-4-yl]propane-1,2-dione (PubChem CID 115175502) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is 1-[6-(methylamino)-3-oxo-1,4-benzoxazin-4-yl]propane-1,2-dione.

Molecular Properties

Compound Name1-[6-(methylamino)-3-oxo-1,4-benzoxazin-4-yl]propane-1,2-dione
PubChem CID115175502
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Name1-[6-(methylamino)-3-oxo-1,4-benzoxazin-4-yl]propane-1,2-dione
SMILESCNc1ccc2c(c1)N(C(=O)C(C)=O)C(=O)CO2
InChIInChI=1S/C12H12N2O4/c1-7(15)12(17)14-9-5-8(13-2)3-4-10(9)18-6-11(14)16/h3-5,13H,6H2,1-2H3
InChIKeyQKHKDMGODYJGIO-UHFFFAOYSA-N
XLogP0.57
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(methylamino)-3-oxo-1,4-benzoxazine-4-carbothioic S-acid
CID 115169850
methyl 6-(methylamino)-3-oxo-1,4-benzoxazine-4-carboxylate
CID 115190502
6-(methylamino)-4-(3-sulfanylpropanoyl)-1,4-benzoxazin-3-one
CID 115167767
2-methyl-3-[6-(methylamino)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid
CID 115219347
6-(methylamino)-4-(2,2,2-trifluoroethyl)-1,4-benzoxazin-3-one
CID 115257791
6-(methylamino)-4-piperidin-4-yl-1,4-benzoxazin-3-one
CID 115118403
6-amino-4-[2-methyl-2-(methylamino)propanoyl]-1,4-benzoxazin-3-one
CID 115165589
4-(2-hydroxyacetyl)-6-[2-(methylamino)ethyl]-1,4-benzoxazin-3-one
CID 115140193
3-oxo-6-(2-phenylethenyl)-1,4-benzoxazine-4-carboxylic acid
CID 143179282
6-amino-4-(2-hydroxy-2-methylpropanoyl)-1,4-benzoxazin-3-one
CID 115178563
N-(4-acetylphenyl)-4-methyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 110763910
6-amino-4-(2-hydroxyacetyl)-1,4-benzoxazin-3-one
CID 115139606

Frequently Asked Questions

What is the IUPAC name of 1-[6-(methylamino)-3-oxo-1,4-benzoxazin-4-yl]propane-1,2-dione?
The IUPAC name of 1-[6-(methylamino)-3-oxo-1,4-benzoxazin-4-yl]propane-1,2-dione (CID 115175502) is 1-[6-(methylamino)-3-oxo-1,4-benzoxazin-4-yl]propane-1,2-dione.
What is the SMILES notation for 1-[6-(methylamino)-3-oxo-1,4-benzoxazin-4-yl]propane-1,2-dione?
The canonical SMILES for 1-[6-(methylamino)-3-oxo-1,4-benzoxazin-4-yl]propane-1,2-dione is CNc1ccc2c(c1)N(C(=O)C(C)=O)C(=O)CO2.
What is the InChIKey of 1-[6-(methylamino)-3-oxo-1,4-benzoxazin-4-yl]propane-1,2-dione?
The InChIKey is QKHKDMGODYJGIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c1-7(15)12(17)14-9-5-8(13-2)3-4-10(9)18-6-11(14)16/h3-5,13H,6H2,1-2H3.
What are the key properties of 1-[6-(methylamino)-3-oxo-1,4-benzoxazin-4-yl]propane-1,2-dione?
1-[6-(methylamino)-3-oxo-1,4-benzoxazin-4-yl]propane-1,2-dione has a molecular weight of 248.24 g/mol, XLogP of 0.57, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(methylamino)-3-oxo-1,4-benzoxazin-4-yl]propane-1,2-dione is sourced from PubChem (CID 115175502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).