1-[2-(3-bromophenyl)-3-(4-nitrophenyl)propyl]-3-nitrobenzene

C21H17BrN2O4 — CID 91216392

IUPAC1-[2-(3-bromophenyl)-3-(4-nitrophenyl)propyl]-3-nitrobenzene
SMILESO=[N+]([O-])c1ccc(CC(Cc2cccc([N+](=O)[O-])c2)c2cccc(Br)c2)cc1
InChIInChI=1S/C21H17BrN2O4/c22-19-5-2-4-17(14-19)18(11-15-7-9-20(10-8-15)23(25)26)12-16-3-1-6-21(13-16)24(27)28/h1-10,13-14,18H,11-12H2
InChIKeyOUBIHOCPBVEWJC-UHFFFAOYSA-N
MW441.28 g/mol
LogP5.83
Rot. Bonds7

About 1-[2-(3-bromophenyl)-3-(4-nitrophenyl)propyl]-3-nitrobenzene

1-[2-(3-bromophenyl)-3-(4-nitrophenyl)propyl]-3-nitrobenzene (PubChem CID 91216392) has the molecular formula C21H17BrN2O4 and a molecular weight of 441.28 g/mol. Its IUPAC name is 1-[2-(3-bromophenyl)-3-(4-nitrophenyl)propyl]-3-nitrobenzene.

Molecular Properties

Compound Name1-[2-(3-bromophenyl)-3-(4-nitrophenyl)propyl]-3-nitrobenzene
PubChem CID91216392
Molecular FormulaC21H17BrN2O4
Molecular Weight441.28 g/mol
Exact Mass440.04
IUPAC Name1-[2-(3-bromophenyl)-3-(4-nitrophenyl)propyl]-3-nitrobenzene
SMILESO=[N+]([O-])c1ccc(CC(Cc2cccc([N+](=O)[O-])c2)c2cccc(Br)c2)cc1
InChIInChI=1S/C21H17BrN2O4/c22-19-5-2-4-17(14-19)18(11-15-7-9-20(10-8-15)23(25)26)12-16-3-1-6-21(13-16)24(27)28/h1-10,13-14,18H,11-12H2
InChIKeyOUBIHOCPBVEWJC-UHFFFAOYSA-N
XLogP5.83
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.28
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-bromophenyl)-3-(4-nitrophenyl)propyl]-3-nitrobenzene?
The IUPAC name of 1-[2-(3-bromophenyl)-3-(4-nitrophenyl)propyl]-3-nitrobenzene (CID 91216392) is 1-[2-(3-bromophenyl)-3-(4-nitrophenyl)propyl]-3-nitrobenzene.
What is the SMILES notation for 1-[2-(3-bromophenyl)-3-(4-nitrophenyl)propyl]-3-nitrobenzene?
The canonical SMILES for 1-[2-(3-bromophenyl)-3-(4-nitrophenyl)propyl]-3-nitrobenzene is O=[N+]([O-])c1ccc(CC(Cc2cccc([N+](=O)[O-])c2)c2cccc(Br)c2)cc1.
What is the InChIKey of 1-[2-(3-bromophenyl)-3-(4-nitrophenyl)propyl]-3-nitrobenzene?
The InChIKey is OUBIHOCPBVEWJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN2O4/c22-19-5-2-4-17(14-19)18(11-15-7-9-20(10-8-15)23(25)26)12-16-3-1-6-21(13-16)24(27)28/h1-10,13-14,18H,11-12H2.
What are the key properties of 1-[2-(3-bromophenyl)-3-(4-nitrophenyl)propyl]-3-nitrobenzene?
1-[2-(3-bromophenyl)-3-(4-nitrophenyl)propyl]-3-nitrobenzene has a molecular weight of 441.28 g/mol, XLogP of 5.83, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-bromophenyl)-3-(4-nitrophenyl)propyl]-3-nitrobenzene is sourced from PubChem (CID 91216392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).