[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-nitrobenzoate

C13H11N3O6 — CID 2454258

IUPAC[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-nitrobenzoate
SMILESCc1cc(NC(=O)COC(=O)c2ccccc2[N+](=O)[O-])no1
InChIInChI=1S/C13H11N3O6/c1-8-6-11(15-22-8)14-12(17)7-21-13(18)9-4-2-3-5-10(9)16(19)20/h2-6H,7H2,1H3,(H,14,15,17)
InChIKeyODRKOKVURSYFKD-UHFFFAOYSA-N
MW305.25 g/mol
LogP1.69
Rot. Bonds5

About [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-nitrobenzoate

[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-nitrobenzoate (PubChem CID 2454258) has the molecular formula C13H11N3O6 and a molecular weight of 305.25 g/mol. Its IUPAC name is [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-nitrobenzoate.

Molecular Properties

Compound Name[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-nitrobenzoate
PubChem CID2454258
Molecular FormulaC13H11N3O6
Molecular Weight305.25 g/mol
Exact Mass305.06
IUPAC Name[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-nitrobenzoate
SMILESCc1cc(NC(=O)COC(=O)c2ccccc2[N+](=O)[O-])no1
InChIInChI=1S/C13H11N3O6/c1-8-6-11(15-22-8)14-12(17)7-21-13(18)9-4-2-3-5-10(9)16(19)20/h2-6H,7H2,1H3,(H,14,15,17)
InChIKeyODRKOKVURSYFKD-UHFFFAOYSA-N
XLogP1.69
TPSA124.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.25
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Methyl 2-(3-(5-(tert-butyl)isoxazol-3-yl)ureido)benzoate
CID 971573
[2-[(5-Methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 3-hydroxybenzoate
CID 2116298
[2-[(5-Methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate
CID 2118247
[2-[(5-Methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-chlorobenzoate
CID 2467590
[2-[(5-Methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-(diethylamino)benzoate
CID 2514844
Ethyl 4-{[(3-isoxazolylamino)carbonyl]amino}benzoate
CID 6468758
[2-Oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-methyl-1,2-oxazole-5-carboxylate
CID 8098793
Ethyl 4-({[(5-methyl-3-isoxazolyl)amino]carbonyl}amino)benzoate
CID 972242
1-((5-Methylisoxazol-3(2H)-ylidene)amino)-1-oxobutan-2-yl 2-benzamido-2-phenylacetate
CID 2916405
[2-[(5-Methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-(trifluoromethoxy)benzoate
CID 2468499
[2-[(5-Methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-pentoxybenzoate
CID 2477266
[2-[(5-Methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2,6-dichlorobenzoate
CID 2488790

Frequently Asked Questions

What is the IUPAC name of [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-nitrobenzoate?
The IUPAC name of [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-nitrobenzoate (CID 2454258) is [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-nitrobenzoate.
What is the SMILES notation for [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-nitrobenzoate?
The canonical SMILES for [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-nitrobenzoate is Cc1cc(NC(=O)COC(=O)c2ccccc2[N+](=O)[O-])no1.
What is the InChIKey of [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-nitrobenzoate?
The InChIKey is ODRKOKVURSYFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O6/c1-8-6-11(15-22-8)14-12(17)7-21-13(18)9-4-2-3-5-10(9)16(19)20/h2-6H,7H2,1H3,(H,14,15,17).
What are the key properties of [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-nitrobenzoate?
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-nitrobenzoate has a molecular weight of 305.25 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-nitrobenzoate is sourced from PubChem (CID 2454258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).