ethyl 3-(4-bromophenyl)-4-nitro-1,2-oxazole-5-carboxylate

C12H9BrN2O5 — CID 66598806

IUPACethyl 3-(4-bromophenyl)-4-nitro-1,2-oxazole-5-carboxylate
SMILESCCOC(=O)c1onc(-c2ccc(Br)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C12H9BrN2O5/c1-2-19-12(16)11-10(15(17)18)9(14-20-11)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3
InChIKeyMONZKLPEUZJTSF-UHFFFAOYSA-N
MW341.12 g/mol
LogP3.19
Rot. Bonds4

About ethyl 3-(4-bromophenyl)-4-nitro-1,2-oxazole-5-carboxylate

ethyl 3-(4-bromophenyl)-4-nitro-1,2-oxazole-5-carboxylate (PubChem CID 66598806) has the molecular formula C12H9BrN2O5 and a molecular weight of 341.12 g/mol. Its IUPAC name is ethyl 3-(4-bromophenyl)-4-nitro-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-bromophenyl)-4-nitro-1,2-oxazole-5-carboxylate
PubChem CID66598806
Molecular FormulaC12H9BrN2O5
Molecular Weight341.12 g/mol
Exact Mass339.97
IUPAC Nameethyl 3-(4-bromophenyl)-4-nitro-1,2-oxazole-5-carboxylate
SMILESCCOC(=O)c1onc(-c2ccc(Br)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C12H9BrN2O5/c1-2-19-12(16)11-10(15(17)18)9(14-20-11)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3
InChIKeyMONZKLPEUZJTSF-UHFFFAOYSA-N
XLogP3.19
TPSA95.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.12
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

ethyl 3-(4-methylsulfonylphenyl)-4-nitro-1,2-oxazole-5-carboxylate
CID 57496378
ethyl 3-(4-methylphenyl)-4-(4-nitrophenyl)-1,2-oxazole-5-carboxylate
CID 102360140
ethyl 5-amino-3-(4-bromophenyl)-1,2-oxazole-4-carboxylate
CID 59145411
ethyl 4-(4-nitrophenyl)-1,3-oxazole-5-carboxylate
CID 44542997
ethyl 4-nitro-3-(oxolan-2-ylmethyl)-1,2-oxazole-5-carboxylate
CID 46942076
ethyl 2,6-dibromo-5-nitropyrimidine-4-carboxylate
CID 118991675
ethyl 3-(4-nitrophenyl)-1,2-oxazole-5-carboxylate
CID 949375
ethyl 4-(4-bromophenyl)-1H-imidazole-5-carboxylate
CID 95498236
ethyl 4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1-carbamoylpyrrole-2-carboxylate
CID 68862218
ethyl 3-(3-methyl-4-nitrophenyl)-1,2-oxazole-5-carboxylate
CID 67352122
3-(4-methoxyphenyl)-5-methyl-4-nitro-1,2-oxazole
CID 154708659
ethyl 3-bromo-2-nitrobenzoate
CID 46311278

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-bromophenyl)-4-nitro-1,2-oxazole-5-carboxylate?
The IUPAC name of ethyl 3-(4-bromophenyl)-4-nitro-1,2-oxazole-5-carboxylate (CID 66598806) is ethyl 3-(4-bromophenyl)-4-nitro-1,2-oxazole-5-carboxylate.
What is the SMILES notation for ethyl 3-(4-bromophenyl)-4-nitro-1,2-oxazole-5-carboxylate?
The canonical SMILES for ethyl 3-(4-bromophenyl)-4-nitro-1,2-oxazole-5-carboxylate is CCOC(=O)c1onc(-c2ccc(Br)cc2)c1[N+](=O)[O-].
What is the InChIKey of ethyl 3-(4-bromophenyl)-4-nitro-1,2-oxazole-5-carboxylate?
The InChIKey is MONZKLPEUZJTSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN2O5/c1-2-19-12(16)11-10(15(17)18)9(14-20-11)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3.
What are the key properties of ethyl 3-(4-bromophenyl)-4-nitro-1,2-oxazole-5-carboxylate?
ethyl 3-(4-bromophenyl)-4-nitro-1,2-oxazole-5-carboxylate has a molecular weight of 341.12 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-bromophenyl)-4-nitro-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 66598806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).