N-(5-methyl-1,2-oxazol-3-yl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide

C13H11N3O4 — CID 50823341

IUPACN-(5-methyl-1,2-oxazol-3-yl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide
SMILESCc1cc(NC(=O)C2Oc3ccccc3NC2=O)no1
InChIInChI=1S/C13H11N3O4/c1-7-6-10(16-20-7)15-13(18)11-12(17)14-8-4-2-3-5-9(8)19-11/h2-6,11H,1H3,(H,14,17)(H,15,16,18)
InChIKeyCBIQKCYLVSENRG-UHFFFAOYSA-N
MW273.25 g/mol
LogP1.32
Rot. Bonds2

About N-(5-methyl-1,2-oxazol-3-yl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide

N-(5-methyl-1,2-oxazol-3-yl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide (PubChem CID 50823341) has the molecular formula C13H11N3O4 and a molecular weight of 273.25 g/mol. Its IUPAC name is N-(5-methyl-1,2-oxazol-3-yl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound NameN-(5-methyl-1,2-oxazol-3-yl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide
PubChem CID50823341
Molecular FormulaC13H11N3O4
Molecular Weight273.25 g/mol
Exact Mass273.07
IUPAC NameN-(5-methyl-1,2-oxazol-3-yl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide
SMILESCc1cc(NC(=O)C2Oc3ccccc3NC2=O)no1
InChIInChI=1S/C13H11N3O4/c1-7-6-10(16-20-7)15-13(18)11-12(17)14-8-4-2-3-5-9(8)19-11/h2-6,11H,1H3,(H,14,17)(H,15,16,18)
InChIKeyCBIQKCYLVSENRG-UHFFFAOYSA-N
XLogP1.32
TPSA93.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(5-methyl-1,2-oxazol-3-yl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
The IUPAC name of N-(5-methyl-1,2-oxazol-3-yl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide (CID 50823341) is N-(5-methyl-1,2-oxazol-3-yl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for N-(5-methyl-1,2-oxazol-3-yl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for N-(5-methyl-1,2-oxazol-3-yl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide is Cc1cc(NC(=O)C2Oc3ccccc3NC2=O)no1.
What is the InChIKey of N-(5-methyl-1,2-oxazol-3-yl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
The InChIKey is CBIQKCYLVSENRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O4/c1-7-6-10(16-20-7)15-13(18)11-12(17)14-8-4-2-3-5-9(8)19-11/h2-6,11H,1H3,(H,14,17)(H,15,16,18).
What are the key properties of N-(5-methyl-1,2-oxazol-3-yl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
N-(5-methyl-1,2-oxazol-3-yl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide has a molecular weight of 273.25 g/mol, XLogP of 1.32, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methyl-1,2-oxazol-3-yl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 50823341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).