methyl 5-(2-methoxycarbonyl-5-nitrophenyl)-1,3-oxazole-4-carboxylate

C13H10N2O7 — CID 12508154

IUPACmethyl 5-(2-methoxycarbonyl-5-nitrophenyl)-1,3-oxazole-4-carboxylate
SMILESCOC(=O)c1ccc([N+](=O)[O-])cc1-c1ocnc1C(=O)OC
InChIInChI=1S/C13H10N2O7/c1-20-12(16)8-4-3-7(15(18)19)5-9(8)11-10(13(17)21-2)14-6-22-11/h3-6H,1-2H3
InChIKeyGLZMKLFGDYAMPZ-UHFFFAOYSA-N
MW306.23 g/mol
LogP1.82
Rot. Bonds4

About methyl 5-(2-methoxycarbonyl-5-nitrophenyl)-1,3-oxazole-4-carboxylate

methyl 5-(2-methoxycarbonyl-5-nitrophenyl)-1,3-oxazole-4-carboxylate (PubChem CID 12508154) has the molecular formula C13H10N2O7 and a molecular weight of 306.23 g/mol. Its IUPAC name is methyl 5-(2-methoxycarbonyl-5-nitrophenyl)-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2-methoxycarbonyl-5-nitrophenyl)-1,3-oxazole-4-carboxylate
PubChem CID12508154
Molecular FormulaC13H10N2O7
Molecular Weight306.23 g/mol
Exact Mass306.05
IUPAC Namemethyl 5-(2-methoxycarbonyl-5-nitrophenyl)-1,3-oxazole-4-carboxylate
SMILESCOC(=O)c1ccc([N+](=O)[O-])cc1-c1ocnc1C(=O)OC
InChIInChI=1S/C13H10N2O7/c1-20-12(16)8-4-3-7(15(18)19)5-9(8)11-10(13(17)21-2)14-6-22-11/h3-6H,1-2H3
InChIKeyGLZMKLFGDYAMPZ-UHFFFAOYSA-N
XLogP1.82
TPSA121.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.23
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 4-nitro-2-[4-(trifluoromethyl)phenyl]benzoate
CID 134630374
2-methoxycarbonyl-5-nitrobenzoic acid
CID 13221841
methyl 2-methoxy-4-nitrobenzoate
CID 10798535
sodium 5-(2-chloro-4-nitrophenyl)-1,3-oxazole-4-carboxylate
CID 139851838
methyl 2-(tert-butylsulfamoyl)-4-nitrobenzoate
CID 15240542
CID 175897121
CID 175897121
2-(4-methyl-1,3-oxazol-5-yl)-5-nitrophenol
CID 163540013
methyl 2-(bromomethyl)-4-(4-nitrophenyl)benzoate
CID 67305902
methyl 2-ethyl-5-nitrobenzoate
CID 54220219
methyl 2-[2-[(3S)-4,4-dimethyl-2-oxooxolan-3-yl]oxycarbonyl-5-nitrophenyl]-4-nitrobenzoate
CID 101139220
methyl 2-cyclopropyl-4-nitrobenzoate
CID 71252214
5-(2-methoxy-4-nitrophenyl)-4-methyl-1,3-oxazole
CID 90429374

Frequently Asked Questions

What is the IUPAC name of methyl 5-(2-methoxycarbonyl-5-nitrophenyl)-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl 5-(2-methoxycarbonyl-5-nitrophenyl)-1,3-oxazole-4-carboxylate (CID 12508154) is methyl 5-(2-methoxycarbonyl-5-nitrophenyl)-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl 5-(2-methoxycarbonyl-5-nitrophenyl)-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl 5-(2-methoxycarbonyl-5-nitrophenyl)-1,3-oxazole-4-carboxylate is COC(=O)c1ccc([N+](=O)[O-])cc1-c1ocnc1C(=O)OC.
What is the InChIKey of methyl 5-(2-methoxycarbonyl-5-nitrophenyl)-1,3-oxazole-4-carboxylate?
The InChIKey is GLZMKLFGDYAMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O7/c1-20-12(16)8-4-3-7(15(18)19)5-9(8)11-10(13(17)21-2)14-6-22-11/h3-6H,1-2H3.
What are the key properties of methyl 5-(2-methoxycarbonyl-5-nitrophenyl)-1,3-oxazole-4-carboxylate?
methyl 5-(2-methoxycarbonyl-5-nitrophenyl)-1,3-oxazole-4-carboxylate has a molecular weight of 306.23 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-methoxycarbonyl-5-nitrophenyl)-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 12508154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).