N-methyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-oxoacetamide

C12H12N2O4 — CID 115166089

IUPACN-methyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-oxoacetamide
SMILESCC1Oc2ccc(N(C)C(=O)C=O)cc2NC1=O
InChIInChI=1S/C12H12N2O4/c1-7-12(17)13-9-5-8(3-4-10(9)18-7)14(2)11(16)6-15/h3-7H,1-2H3,(H,13,17)
InChIKeyICEJINXNHCVEHE-UHFFFAOYSA-N
MW248.24 g/mol
LogP0.57
Rot. Bonds2

About N-methyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-oxoacetamide

N-methyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-oxoacetamide (PubChem CID 115166089) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is N-methyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-oxoacetamide.

Molecular Properties

Compound NameN-methyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-oxoacetamide
PubChem CID115166089
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC NameN-methyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-oxoacetamide
SMILESCC1Oc2ccc(N(C)C(=O)C=O)cc2NC1=O
InChIInChI=1S/C12H12N2O4/c1-7-12(17)13-9-5-8(3-4-10(9)18-7)14(2)11(16)6-15/h3-7H,1-2H3,(H,13,17)
InChIKeyICEJINXNHCVEHE-UHFFFAOYSA-N
XLogP0.57
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
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 ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-1-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)urea
CID 115168250
methyl-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)cyanamide
CID 117043226
6-[dimethylamino(hydroxy)methyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 116909591
N-methyl-2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-N-phenylacetamide
CID 110770562
3-methyl-2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)butanoic acid
CID 82485901
2-methyl-2-[methyl-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]propanenitrile
CID 115129171
6-[3-chloropropyl(methyl)amino]-2-methyl-4H-1,4-benzoxazin-3-one
CID 115215537
2-methyl-6-methylsulfanyl-4H-1,4-benzoxazin-3-one
CID 82355440
N-methyl-N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]carbamoyl bromide
CID 115193782
6-[(1R)-1-hydroxypropyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 82758141
6-(1-hydroxypropyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 22623043
(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)carbamic acid
CID 115170648

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-oxoacetamide?
The IUPAC name of N-methyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-oxoacetamide (CID 115166089) is N-methyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-oxoacetamide.
What is the SMILES notation for N-methyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-oxoacetamide?
The canonical SMILES for N-methyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-oxoacetamide is CC1Oc2ccc(N(C)C(=O)C=O)cc2NC1=O.
What is the InChIKey of N-methyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-oxoacetamide?
The InChIKey is ICEJINXNHCVEHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c1-7-12(17)13-9-5-8(3-4-10(9)18-7)14(2)11(16)6-15/h3-7H,1-2H3,(H,13,17).
What are the key properties of N-methyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-oxoacetamide?
N-methyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-oxoacetamide has a molecular weight of 248.24 g/mol, XLogP of 0.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-oxoacetamide is sourced from PubChem (CID 115166089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).