2,4-dibromo-1-[1-bromo-2-(4-nitrophenyl)ethyl]benzene

C14H10Br3NO2 — CID 107958028

IUPAC2,4-dibromo-1-[1-bromo-2-(4-nitrophenyl)ethyl]benzene
SMILESO=[N+]([O-])c1ccc(CC(Br)c2ccc(Br)cc2Br)cc1
InChIInChI=1S/C14H10Br3NO2/c15-10-3-6-12(14(17)8-10)13(16)7-9-1-4-11(5-2-9)18(19)20/h1-6,8,13H,7H2
InChIKeyCKADRDNRZJUZJN-UHFFFAOYSA-N
MW463.95 g/mol
LogP5.80
Rot. Bonds4

About 2,4-dibromo-1-[1-bromo-2-(4-nitrophenyl)ethyl]benzene

2,4-dibromo-1-[1-bromo-2-(4-nitrophenyl)ethyl]benzene (PubChem CID 107958028) has the molecular formula C14H10Br3NO2 and a molecular weight of 463.95 g/mol. Its IUPAC name is 2,4-dibromo-1-[1-bromo-2-(4-nitrophenyl)ethyl]benzene.

Molecular Properties

Compound Name2,4-dibromo-1-[1-bromo-2-(4-nitrophenyl)ethyl]benzene
PubChem CID107958028
Molecular FormulaC14H10Br3NO2
Molecular Weight463.95 g/mol
Exact Mass460.83
IUPAC Name2,4-dibromo-1-[1-bromo-2-(4-nitrophenyl)ethyl]benzene
SMILESO=[N+]([O-])c1ccc(CC(Br)c2ccc(Br)cc2Br)cc1
InChIInChI=1S/C14H10Br3NO2/c15-10-3-6-12(14(17)8-10)13(16)7-9-1-4-11(5-2-9)18(19)20/h1-6,8,13H,7H2
InChIKeyCKADRDNRZJUZJN-UHFFFAOYSA-N
XLogP5.80
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.95
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-1-[1-bromo-2-(4-nitrophenyl)ethyl]-2-chlorobenzene
CID 63544495
1-[2-bromo-2-(4-bromophenyl)ethyl]-4-nitrobenzene
CID 63543637
2,4-dibromo-1-[1-bromo-2-(4-fluorophenyl)ethyl]benzene
CID 114020716
1-[1-bromo-2-(4-nitrophenyl)ethyl]-2-chloro-3-fluorobenzene
CID 81461161
2-[1-bromo-2-(4-nitrophenyl)ethyl]-1-fluoro-4-methylbenzene
CID 63543288
1-(4-bromo-2-chlorophenyl)-N-methyl-2-(4-nitrophenyl)ethanamine
CID 61063781
2-bromo-5-[1-bromo-2-(4-nitrophenyl)ethyl]furan
CID 63017990
1-[1-bromo-2-(4-nitrophenyl)ethyl]-3,5-difluorobenzene
CID 63017820
2-[1-bromo-2-(4-nitrophenyl)ethyl]-1-methoxy-4-methylbenzene
CID 63543120
1-(4-bromo-2-chlorophenyl)-N-[(4-nitrophenyl)methyl]ethanamine
CID 82775829
1-[2-bromo-2-(4-methoxyphenyl)ethyl]-4-nitrobenzene
CID 63017817
1-(2-bromo-3-methylpentyl)-4-nitrobenzene
CID 63017985

Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-1-[1-bromo-2-(4-nitrophenyl)ethyl]benzene?
The IUPAC name of 2,4-dibromo-1-[1-bromo-2-(4-nitrophenyl)ethyl]benzene (CID 107958028) is 2,4-dibromo-1-[1-bromo-2-(4-nitrophenyl)ethyl]benzene.
What is the SMILES notation for 2,4-dibromo-1-[1-bromo-2-(4-nitrophenyl)ethyl]benzene?
The canonical SMILES for 2,4-dibromo-1-[1-bromo-2-(4-nitrophenyl)ethyl]benzene is O=[N+]([O-])c1ccc(CC(Br)c2ccc(Br)cc2Br)cc1.
What is the InChIKey of 2,4-dibromo-1-[1-bromo-2-(4-nitrophenyl)ethyl]benzene?
The InChIKey is CKADRDNRZJUZJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Br3NO2/c15-10-3-6-12(14(17)8-10)13(16)7-9-1-4-11(5-2-9)18(19)20/h1-6,8,13H,7H2.
What are the key properties of 2,4-dibromo-1-[1-bromo-2-(4-nitrophenyl)ethyl]benzene?
2,4-dibromo-1-[1-bromo-2-(4-nitrophenyl)ethyl]benzene has a molecular weight of 463.95 g/mol, XLogP of 5.80, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-1-[1-bromo-2-(4-nitrophenyl)ethyl]benzene is sourced from PubChem (CID 107958028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).