methyl 2,2-dimethyl-3-oxo-4H-1,4-benzoxazine-7-carboxylate

C12H13NO4 — CID 10585820

IUPACmethyl 2,2-dimethyl-3-oxo-4H-1,4-benzoxazine-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)OC(C)(C)C(=O)N2
InChIInChI=1S/C12H13NO4/c1-12(2)11(15)13-8-5-4-7(10(14)16-3)6-9(8)17-12/h4-6H,1-3H3,(H,13,15)
InChIKeyGESDBCNLPUFJMW-UHFFFAOYSA-N
MW235.24 g/mol
LogP1.58
Rot. Bonds1

About methyl 2,2-dimethyl-3-oxo-4H-1,4-benzoxazine-7-carboxylate

methyl 2,2-dimethyl-3-oxo-4H-1,4-benzoxazine-7-carboxylate (PubChem CID 10585820) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is methyl 2,2-dimethyl-3-oxo-4H-1,4-benzoxazine-7-carboxylate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-3-oxo-4H-1,4-benzoxazine-7-carboxylate
PubChem CID10585820
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Namemethyl 2,2-dimethyl-3-oxo-4H-1,4-benzoxazine-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)OC(C)(C)C(=O)N2
InChIInChI=1S/C12H13NO4/c1-12(2)11(15)13-8-5-4-7(10(14)16-3)6-9(8)17-12/h4-6H,1-3H3,(H,13,15)
InChIKeyGESDBCNLPUFJMW-UHFFFAOYSA-N
XLogP1.58
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethyl-3-oxo-4H-1,4-benzoxazine-7-carboxylate?
The IUPAC name of methyl 2,2-dimethyl-3-oxo-4H-1,4-benzoxazine-7-carboxylate (CID 10585820) is methyl 2,2-dimethyl-3-oxo-4H-1,4-benzoxazine-7-carboxylate.
What is the SMILES notation for methyl 2,2-dimethyl-3-oxo-4H-1,4-benzoxazine-7-carboxylate?
The canonical SMILES for methyl 2,2-dimethyl-3-oxo-4H-1,4-benzoxazine-7-carboxylate is COC(=O)c1ccc2c(c1)OC(C)(C)C(=O)N2.
What is the InChIKey of methyl 2,2-dimethyl-3-oxo-4H-1,4-benzoxazine-7-carboxylate?
The InChIKey is GESDBCNLPUFJMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-12(2)11(15)13-8-5-4-7(10(14)16-3)6-9(8)17-12/h4-6H,1-3H3,(H,13,15).
What are the key properties of methyl 2,2-dimethyl-3-oxo-4H-1,4-benzoxazine-7-carboxylate?
methyl 2,2-dimethyl-3-oxo-4H-1,4-benzoxazine-7-carboxylate has a molecular weight of 235.24 g/mol, XLogP of 1.58, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-3-oxo-4H-1,4-benzoxazine-7-carboxylate is sourced from PubChem (CID 10585820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).