ethyl 4-methyl-3-oxo-1,4-benzoxazine-2-carboxylate

C12H13NO4 — CID 10657388

IUPACethyl 4-methyl-3-oxo-1,4-benzoxazine-2-carboxylate
SMILESCCOC(=O)C1Oc2ccccc2N(C)C1=O
InChIInChI=1S/C12H13NO4/c1-3-16-12(15)10-11(14)13(2)8-6-4-5-7-9(8)17-10/h4-7,10H,3H2,1-2H3
InChIKeyHTHWMMMCFQDZCT-UHFFFAOYSA-N
MW235.24 g/mol
LogP0.97
Rot. Bonds2

About ethyl 4-methyl-3-oxo-1,4-benzoxazine-2-carboxylate

ethyl 4-methyl-3-oxo-1,4-benzoxazine-2-carboxylate (PubChem CID 10657388) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is ethyl 4-methyl-3-oxo-1,4-benzoxazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-3-oxo-1,4-benzoxazine-2-carboxylate
PubChem CID10657388
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Nameethyl 4-methyl-3-oxo-1,4-benzoxazine-2-carboxylate
SMILESCCOC(=O)C1Oc2ccccc2N(C)C1=O
InChIInChI=1S/C12H13NO4/c1-3-16-12(15)10-11(14)13(2)8-6-4-5-7-9(8)17-10/h4-7,10H,3H2,1-2H3
InChIKeyHTHWMMMCFQDZCT-UHFFFAOYSA-N
XLogP0.97
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(4-ethoxy-4-oxobutyl)-3-oxo-1,4-benzoxazine-2-carboxylate
CID 101261137
ethyl 4-benzyl-3-oxo-1,4-benzoxazine-2-carboxylate
CID 10662803
2-acetyl-4-methyl-1,4-benzoxazin-3-one
CID 116991012
ethyl 3-methyl-2,4-dioxo-1,3-oxazolidine-5-carboxylate
CID 118148165
ethyl (1R,1aS)-1,1a-dihydroazirino[2,1-b][1,3]benzoxazole-1-carboxylate
CID 138973688
ethyl (2'S,3S)-1-methyl-2-oxospiro[indole-3,3'-oxirane]-2'-carboxylate
CID 102223024
ethyl 3-(hydroxymethyl)-2H-chromene-2-carboxylate
CID 67521184
ethyl (3S,3aS,9bR)-5-methyl-4-oxo-1,3,3a,9b-tetrahydro-[1,2]oxazolo[4,3-c]quinoline-3-carboxylate
CID 10707588
ethyl 4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 13425083
ethyl 5-chloro-1-methyl-2,4-dioxoquinoline-3-carboxylate
CID 74222338
diethyl (2S)-4-phenyl-2H-chromene-2,3-dicarboxylate
CID 11772543
ethyl 5-bromo-1-methyl-2-oxo-3H-indole-3-carboxylate
CID 155908158

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-3-oxo-1,4-benzoxazine-2-carboxylate?
The IUPAC name of ethyl 4-methyl-3-oxo-1,4-benzoxazine-2-carboxylate (CID 10657388) is ethyl 4-methyl-3-oxo-1,4-benzoxazine-2-carboxylate.
What is the SMILES notation for ethyl 4-methyl-3-oxo-1,4-benzoxazine-2-carboxylate?
The canonical SMILES for ethyl 4-methyl-3-oxo-1,4-benzoxazine-2-carboxylate is CCOC(=O)C1Oc2ccccc2N(C)C1=O.
What is the InChIKey of ethyl 4-methyl-3-oxo-1,4-benzoxazine-2-carboxylate?
The InChIKey is HTHWMMMCFQDZCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-3-16-12(15)10-11(14)13(2)8-6-4-5-7-9(8)17-10/h4-7,10H,3H2,1-2H3.
What are the key properties of ethyl 4-methyl-3-oxo-1,4-benzoxazine-2-carboxylate?
ethyl 4-methyl-3-oxo-1,4-benzoxazine-2-carboxylate has a molecular weight of 235.24 g/mol, XLogP of 0.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-3-oxo-1,4-benzoxazine-2-carboxylate is sourced from PubChem (CID 10657388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).