4-bromo-1-[1-bromo-2-(4-nitrophenyl)ethyl]-2-chlorobenzene

C14H10Br2ClNO2 — CID 63544495

IUPAC4-bromo-1-[1-bromo-2-(4-nitrophenyl)ethyl]-2-chlorobenzene
SMILESO=[N+]([O-])c1ccc(CC(Br)c2ccc(Br)cc2Cl)cc1
InChIInChI=1S/C14H10Br2ClNO2/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
InChIKeyDGFZUHZFCQJOIY-UHFFFAOYSA-N
MW419.50 g/mol
LogP5.69
Rot. Bonds4

About 4-bromo-1-[1-bromo-2-(4-nitrophenyl)ethyl]-2-chlorobenzene

4-bromo-1-[1-bromo-2-(4-nitrophenyl)ethyl]-2-chlorobenzene (PubChem CID 63544495) has the molecular formula C14H10Br2ClNO2 and a molecular weight of 419.50 g/mol. Its IUPAC name is 4-bromo-1-[1-bromo-2-(4-nitrophenyl)ethyl]-2-chlorobenzene.

Molecular Properties

Compound Name4-bromo-1-[1-bromo-2-(4-nitrophenyl)ethyl]-2-chlorobenzene
PubChem CID63544495
Molecular FormulaC14H10Br2ClNO2
Molecular Weight419.50 g/mol
Exact Mass416.88
IUPAC Name4-bromo-1-[1-bromo-2-(4-nitrophenyl)ethyl]-2-chlorobenzene
SMILESO=[N+]([O-])c1ccc(CC(Br)c2ccc(Br)cc2Cl)cc1
InChIInChI=1S/C14H10Br2ClNO2/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
InChIKeyDGFZUHZFCQJOIY-UHFFFAOYSA-N
XLogP5.69
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.50
LogP ≤ 55.69
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

2,4-dibromo-1-[1-bromo-2-(4-nitrophenyl)ethyl]benzene
CID 107958028
1-(4-bromo-2-chlorophenyl)-N-methyl-2-(4-nitrophenyl)ethanamine
CID 61063781
1-(4-bromo-2-chlorophenyl)-N-[(4-nitrophenyl)methyl]ethanamine
CID 82775829
1-[2-bromo-2-(4-bromophenyl)ethyl]-4-nitrobenzene
CID 63543637
4-bromo-1-[1-bromo-2-(4-methoxyphenyl)ethyl]-2-chlorobenzene
CID 63542411
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-[1-bromo-2-(4-nitrophenyl)ethyl]-3,5-difluorobenzene
CID 63017820
2-bromo-5-[1-bromo-2-(4-nitrophenyl)ethyl]furan
CID 63017990
2-[1-bromo-2-(4-nitrophenyl)ethyl]-1-methoxy-4-methylbenzene
CID 63543120
N-[1-(4-bromo-2-chlorophenyl)ethyl]-2-methyl-5-nitroaniline
CID 82774950
1-chloro-2-(4-nitrophenyl)ethanamine
CID 70573232

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[1-bromo-2-(4-nitrophenyl)ethyl]-2-chlorobenzene?
The IUPAC name of 4-bromo-1-[1-bromo-2-(4-nitrophenyl)ethyl]-2-chlorobenzene (CID 63544495) is 4-bromo-1-[1-bromo-2-(4-nitrophenyl)ethyl]-2-chlorobenzene.
What is the SMILES notation for 4-bromo-1-[1-bromo-2-(4-nitrophenyl)ethyl]-2-chlorobenzene?
The canonical SMILES for 4-bromo-1-[1-bromo-2-(4-nitrophenyl)ethyl]-2-chlorobenzene is O=[N+]([O-])c1ccc(CC(Br)c2ccc(Br)cc2Cl)cc1.
What is the InChIKey of 4-bromo-1-[1-bromo-2-(4-nitrophenyl)ethyl]-2-chlorobenzene?
The InChIKey is DGFZUHZFCQJOIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Br2ClNO2/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 4-bromo-1-[1-bromo-2-(4-nitrophenyl)ethyl]-2-chlorobenzene?
4-bromo-1-[1-bromo-2-(4-nitrophenyl)ethyl]-2-chlorobenzene has a molecular weight of 419.50 g/mol, XLogP of 5.69, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[1-bromo-2-(4-nitrophenyl)ethyl]-2-chlorobenzene is sourced from PubChem (CID 63544495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).