methyl 2-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)benzoate

C17H13NO5 — CID 1472757

IUPACmethyl 2-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)benzoate
SMILESCOC(=O)c1ccccc1C(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C17H13NO5/c1-22-17(21)12-5-3-2-4-11(12)16(20)10-6-7-14-13(8-10)18-15(19)9-23-14/h2-8H,9H2,1H3,(H,18,19)
InChIKeyORUXIYQGYXPKSE-UHFFFAOYSA-N
MW311.29 g/mol
LogP2.04
Rot. Bonds3

About methyl 2-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)benzoate

methyl 2-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)benzoate (PubChem CID 1472757) has the molecular formula C17H13NO5 and a molecular weight of 311.29 g/mol. Its IUPAC name is methyl 2-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)benzoate.

Molecular Properties

Compound Namemethyl 2-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)benzoate
PubChem CID1472757
Molecular FormulaC17H13NO5
Molecular Weight311.29 g/mol
Exact Mass311.08
IUPAC Namemethyl 2-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)benzoate
SMILESCOC(=O)c1ccccc1C(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C17H13NO5/c1-22-17(21)12-5-3-2-4-11(12)16(20)10-6-7-14-13(8-10)18-15(19)9-23-14/h2-8H,9H2,1H3,(H,18,19)
InChIKeyORUXIYQGYXPKSE-UHFFFAOYSA-N
XLogP2.04
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)benzoate?
The IUPAC name of methyl 2-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)benzoate (CID 1472757) is methyl 2-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)benzoate.
What is the SMILES notation for methyl 2-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)benzoate?
The canonical SMILES for methyl 2-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)benzoate is COC(=O)c1ccccc1C(=O)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of methyl 2-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)benzoate?
The InChIKey is ORUXIYQGYXPKSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO5/c1-22-17(21)12-5-3-2-4-11(12)16(20)10-6-7-14-13(8-10)18-15(19)9-23-14/h2-8H,9H2,1H3,(H,18,19).
What are the key properties of methyl 2-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)benzoate?
methyl 2-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)benzoate has a molecular weight of 311.29 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)benzoate is sourced from PubChem (CID 1472757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).