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

C11H11NO4 — CID 71502137

IUPACmethyl 4-methyl-2-oxo-1H-3,1-benzoxazine-4-carboxylate
SMILESCOC(=O)C1(C)OC(=O)Nc2ccccc21
InChIInChI=1S/C11H11NO4/c1-11(9(13)15-2)7-5-3-4-6-8(7)12-10(14)16-11/h3-6H,1-2H3,(H,12,14)
InChIKeyHRUWWJAJFBVXBT-UHFFFAOYSA-N
MW221.21 g/mol
LogP1.64
Rot. Bonds1

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

methyl 4-methyl-2-oxo-1H-3,1-benzoxazine-4-carboxylate (PubChem CID 71502137) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is methyl 4-methyl-2-oxo-1H-3,1-benzoxazine-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-methyl-2-oxo-1H-3,1-benzoxazine-4-carboxylate
PubChem CID71502137
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Namemethyl 4-methyl-2-oxo-1H-3,1-benzoxazine-4-carboxylate
SMILESCOC(=O)C1(C)OC(=O)Nc2ccccc21
InChIInChI=1S/C11H11NO4/c1-11(9(13)15-2)7-5-3-4-6-8(7)12-10(14)16-11/h3-6H,1-2H3,(H,12,14)
InChIKeyHRUWWJAJFBVXBT-UHFFFAOYSA-N
XLogP1.64
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-2-oxo-1H-3,1-benzoxazine-4-carboxylate?
The IUPAC name of methyl 4-methyl-2-oxo-1H-3,1-benzoxazine-4-carboxylate (CID 71502137) is methyl 4-methyl-2-oxo-1H-3,1-benzoxazine-4-carboxylate.
What is the SMILES notation for methyl 4-methyl-2-oxo-1H-3,1-benzoxazine-4-carboxylate?
The canonical SMILES for methyl 4-methyl-2-oxo-1H-3,1-benzoxazine-4-carboxylate is COC(=O)C1(C)OC(=O)Nc2ccccc21.
What is the InChIKey of methyl 4-methyl-2-oxo-1H-3,1-benzoxazine-4-carboxylate?
The InChIKey is HRUWWJAJFBVXBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4/c1-11(9(13)15-2)7-5-3-4-6-8(7)12-10(14)16-11/h3-6H,1-2H3,(H,12,14).
What are the key properties of methyl 4-methyl-2-oxo-1H-3,1-benzoxazine-4-carboxylate?
methyl 4-methyl-2-oxo-1H-3,1-benzoxazine-4-carboxylate has a molecular weight of 221.21 g/mol, XLogP of 1.64, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-2-oxo-1H-3,1-benzoxazine-4-carboxylate is sourced from PubChem (CID 71502137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).