bis[2-[[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]methyl]-4-nitrophenyl] carbonate

C35H24Br2N4O9 — CID 154637272

About bis[2-[[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]methyl]-4-nitrophenyl] carbonate

bis[2-[[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]methyl]-4-nitrophenyl] carbonate (PubChem CID 154637272) has the molecular formula C35H24Br2N4O9 and a molecular weight of 804.40 g/mol. Its IUPAC name is bis[2-[[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]methyl]-4-nitrophenyl] carbonate.

Molecular Properties

• Compound Name: bis[2-[[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]methyl]-4-nitrophenyl] carbonate
• PubChem CID: 154637272
• Molecular Formula: C35H24Br2N4O9
• Molecular Weight: 804.40 g/mol
• Exact Mass: 801.99
• IUPAC Name: bis[2-[[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]methyl]-4-nitrophenyl] carbonate
• SMILES: Cc1noc(-c2ccc(Br)cc2)c1Cc1cc([N+](=O)[O-])ccc1OC(=O)Oc1ccc([N+](=O)[O-])cc1Cc1c(C)noc1-c1ccc(Br)cc1
• InChI: InChI=1S/C35H24Br2N4O9/c1-19-29(33(49-38-19)21-3-7-25(36)8-4-21)17-23-15-27(40(43)44)11-13-31(23)47-35(42)48-32-14-12-28(41(45)46)16-24(32)18-30-20(2)39-50-34(30)22-5-9-26(37)10-6-22/h3-16H,17-18H2,1-2H3
• InChIKey: MJMRKPZOTRFTDV-UHFFFAOYSA-N
• XLogP: 9.71
• TPSA: 173.87 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	804.40
LogP ≤ 5	9.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis[2-[[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]methyl]-4-nitrophenyl] carbonate?

The IUPAC name of bis[2-[[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]methyl]-4-nitrophenyl] carbonate (CID 154637272) is bis[2-[[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]methyl]-4-nitrophenyl] carbonate.

What is the SMILES notation for bis[2-[[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]methyl]-4-nitrophenyl] carbonate?

The canonical SMILES for bis[2-[[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]methyl]-4-nitrophenyl] carbonate is Cc1noc(-c2ccc(Br)cc2)c1Cc1cc([N+](=O)[O-])ccc1OC(=O)Oc1ccc([N+](=O)[O-])cc1Cc1c(C)noc1-c1ccc(Br)cc1.

What is the InChIKey of bis[2-[[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]methyl]-4-nitrophenyl] carbonate?

The InChIKey is MJMRKPZOTRFTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H24Br2N4O9/c1-19-29(33(49-38-19)21-3-7-25(36)8-4-21)17-23-15-27(40(43)44)11-13-31(23)47-35(42)48-32-14-12-28(41(45)46)16-24(32)18-30-20(2)39-50-34(30)22-5-9-26(37)10-6-22/h3-16H,17-18H2,1-2H3.

What are the key properties of bis[2-[[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]methyl]-4-nitrophenyl] carbonate?

bis[2-[[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]methyl]-4-nitrophenyl] carbonate has a molecular weight of 804.40 g/mol, XLogP of 9.71, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for bis[2-[[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]methyl]-4-nitrophenyl] carbonate is sourced from PubChem (CID 154637272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).