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

C11H7N3O7 — CID 122207396

IUPACmethyl 3-nitro-5-(3-nitrophenyl)-1,2-oxazole-4-carboxylate
SMILESCOC(=O)c1c([N+](=O)[O-])noc1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H7N3O7/c1-20-11(15)8-9(21-12-10(8)14(18)19)6-3-2-4-7(5-6)13(16)17/h2-5H,1H3
InChIKeyDJMCENUXBSJTRG-UHFFFAOYSA-N
MW293.19 g/mol
LogP1.94
Rot. Bonds4

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

methyl 3-nitro-5-(3-nitrophenyl)-1,2-oxazole-4-carboxylate (PubChem CID 122207396) has the molecular formula C11H7N3O7 and a molecular weight of 293.19 g/mol. Its IUPAC name is methyl 3-nitro-5-(3-nitrophenyl)-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-nitro-5-(3-nitrophenyl)-1,2-oxazole-4-carboxylate
PubChem CID122207396
Molecular FormulaC11H7N3O7
Molecular Weight293.19 g/mol
Exact Mass293.03
IUPAC Namemethyl 3-nitro-5-(3-nitrophenyl)-1,2-oxazole-4-carboxylate
SMILESCOC(=O)c1c([N+](=O)[O-])noc1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H7N3O7/c1-20-11(15)8-9(21-12-10(8)14(18)19)6-3-2-4-7(5-6)13(16)17/h2-5H,1H3
InChIKeyDJMCENUXBSJTRG-UHFFFAOYSA-N
XLogP1.94
TPSA138.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.19
LogP ≤ 51.94
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 5-(3,4-dichlorophenyl)-3-nitro-1,2-oxazole-4-carboxylate
CID 122207400
methyl 4-bromo-5-(3-nitrophenyl)-1,2-oxazole-3-carboxylate
CID 16735808
methyl 5-(4-fluoro-3-methoxyphenyl)-3-nitro-1,2-oxazole-4-carboxylate
CID 131954454
methyl 2-(3-nitrophenyl)benzoate
CID 11708670
methyl 2-(3-nitrophenyl)-1-benzofuran-7-carboxylate
CID 70421121
methyl 3-(benzylamino)-5-(4-nitrophenyl)-1,2-oxazole-4-carboxylate
CID 134954109
1,3-dinitrobenzene;methyl benzoate
CID 174443884
ethane;methyl 3-nitrobenzoate
CID 166455377
5-methoxy-3-(3-nitrophenyl)-1,2-oxazole
CID 154683649
methyl 5-[3,5-bis(4-methoxycarbonyl-3-phenyl-1,2-oxazol-5-yl)phenyl]-3-phenyl-1,2-oxazole-4-carboxylate
CID 71829962
methyl N-[3-(3-nitrophenyl)phenyl]carbamate
CID 110459530
methyl 6-nitro-2,1-benzoxazole-3-carboxylate
CID 12576421

Frequently Asked Questions

What is the IUPAC name of methyl 3-nitro-5-(3-nitrophenyl)-1,2-oxazole-4-carboxylate?
The IUPAC name of methyl 3-nitro-5-(3-nitrophenyl)-1,2-oxazole-4-carboxylate (CID 122207396) is methyl 3-nitro-5-(3-nitrophenyl)-1,2-oxazole-4-carboxylate.
What is the SMILES notation for methyl 3-nitro-5-(3-nitrophenyl)-1,2-oxazole-4-carboxylate?
The canonical SMILES for methyl 3-nitro-5-(3-nitrophenyl)-1,2-oxazole-4-carboxylate is COC(=O)c1c([N+](=O)[O-])noc1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-nitro-5-(3-nitrophenyl)-1,2-oxazole-4-carboxylate?
The InChIKey is DJMCENUXBSJTRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N3O7/c1-20-11(15)8-9(21-12-10(8)14(18)19)6-3-2-4-7(5-6)13(16)17/h2-5H,1H3.
What are the key properties of methyl 3-nitro-5-(3-nitrophenyl)-1,2-oxazole-4-carboxylate?
methyl 3-nitro-5-(3-nitrophenyl)-1,2-oxazole-4-carboxylate has a molecular weight of 293.19 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-nitro-5-(3-nitrophenyl)-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 122207396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).