2-[methyl-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)amino]-2-oxoacetic acid

C12H12N2O5 — CID 115141247

IUPAC2-[methyl-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)amino]-2-oxoacetic acid
SMILESCN(C(=O)C(=O)O)c1ccc2c(c1)N(C)C(=O)CO2
InChIInChI=1S/C12H12N2O5/c1-13(11(16)12(17)18)7-3-4-9-8(5-7)14(2)10(15)6-19-9/h3-5H,6H2,1-2H3,(H,17,18)
InChIKeyPNJULFLGNMIIPD-UHFFFAOYSA-N
MW264.24 g/mol
LogP0.09
Rot. Bonds1

About 2-[methyl-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)amino]-2-oxoacetic acid

2-[methyl-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)amino]-2-oxoacetic acid (PubChem CID 115141247) has the molecular formula C12H12N2O5 and a molecular weight of 264.24 g/mol. Its IUPAC name is 2-[methyl-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)amino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[methyl-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)amino]-2-oxoacetic acid
PubChem CID115141247
Molecular FormulaC12H12N2O5
Molecular Weight264.24 g/mol
Exact Mass264.07
IUPAC Name2-[methyl-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)amino]-2-oxoacetic acid
SMILESCN(C(=O)C(=O)O)c1ccc2c(c1)N(C)C(=O)CO2
InChIInChI=1S/C12H12N2O5/c1-13(11(16)12(17)18)7-3-4-9-8(5-7)14(2)10(15)6-19-9/h3-5H,6H2,1-2H3,(H,17,18)
InChIKeyPNJULFLGNMIIPD-UHFFFAOYSA-N
XLogP0.09
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-methyl-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetamide
CID 115191036
N-methyl-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-N-phenylacetamide
CID 110770440
6-[2-chloroethyl(methyl)amino]-4-methyl-1,4-benzoxazin-3-one
CID 115214739
3-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-propan-2-ylamino]propanoic acid
CID 82310015
4-methyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 82492126
2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)propanoic acid
CID 82496514
4-methyl-3-oxo-1,4-benzoxazine-6-carbonyl cyanide
CID 116918990
6-[3-aminopropyl(methyl)amino]-4-methyl-1,4-benzoxazin-3-one
CID 82499032
6-iodo-4-methyl-1,4-benzoxazin-3-one
CID 15171871
3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-3-oxopropanoic acid
CID 116917982
3-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-prop-2-ynylamino]propanoic acid
CID 82310513
6-hydroperoxy-4-methyl-1,4-benzoxazin-3-one
CID 118920596

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)amino]-2-oxoacetic acid?
The IUPAC name of 2-[methyl-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)amino]-2-oxoacetic acid (CID 115141247) is 2-[methyl-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)amino]-2-oxoacetic acid.
What is the SMILES notation for 2-[methyl-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)amino]-2-oxoacetic acid?
The canonical SMILES for 2-[methyl-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)amino]-2-oxoacetic acid is CN(C(=O)C(=O)O)c1ccc2c(c1)N(C)C(=O)CO2.
What is the InChIKey of 2-[methyl-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)amino]-2-oxoacetic acid?
The InChIKey is PNJULFLGNMIIPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O5/c1-13(11(16)12(17)18)7-3-4-9-8(5-7)14(2)10(15)6-19-9/h3-5H,6H2,1-2H3,(H,17,18).
What are the key properties of 2-[methyl-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)amino]-2-oxoacetic acid?
2-[methyl-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)amino]-2-oxoacetic acid has a molecular weight of 264.24 g/mol, XLogP of 0.09, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)amino]-2-oxoacetic acid is sourced from PubChem (CID 115141247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).