1-[2-bromo-2-(4-bromophenyl)ethyl]-4-nitrobenzene

C14H11Br2NO2 — CID 63543637

IUPAC1-[2-bromo-2-(4-bromophenyl)ethyl]-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(CC(Br)c2ccc(Br)cc2)cc1
InChIInChI=1S/C14H11Br2NO2/c15-12-5-3-11(4-6-12)14(16)9-10-1-7-13(8-2-10)17(18)19/h1-8,14H,9H2
InChIKeyCWNXBKNJFMCAGR-UHFFFAOYSA-N
MW385.06 g/mol
LogP5.04
Rot. Bonds4

About 1-[2-bromo-2-(4-bromophenyl)ethyl]-4-nitrobenzene

1-[2-bromo-2-(4-bromophenyl)ethyl]-4-nitrobenzene (PubChem CID 63543637) has the molecular formula C14H11Br2NO2 and a molecular weight of 385.06 g/mol. Its IUPAC name is 1-[2-bromo-2-(4-bromophenyl)ethyl]-4-nitrobenzene.

Molecular Properties

Compound Name1-[2-bromo-2-(4-bromophenyl)ethyl]-4-nitrobenzene
PubChem CID63543637
Molecular FormulaC14H11Br2NO2
Molecular Weight385.06 g/mol
Exact Mass382.92
IUPAC Name1-[2-bromo-2-(4-bromophenyl)ethyl]-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(CC(Br)c2ccc(Br)cc2)cc1
InChIInChI=1S/C14H11Br2NO2/c15-12-5-3-11(4-6-12)14(16)9-10-1-7-13(8-2-10)17(18)19/h1-8,14H,9H2
InChIKeyCWNXBKNJFMCAGR-UHFFFAOYSA-N
XLogP5.04
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.06
LogP ≤ 55.04
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

1-[2-bromo-2-(4-methoxyphenyl)ethyl]-4-nitrobenzene
CID 63017817
2,4-dibromo-1-[1-bromo-2-(4-nitrophenyl)ethyl]benzene
CID 107958028
1-[1-bromo-2-(4-nitrophenyl)ethyl]-3,5-difluorobenzene
CID 63017820
4-bromo-1-[1-bromo-2-(4-nitrophenyl)ethyl]-2-chlorobenzene
CID 63544495
2-bromo-5-[1-bromo-2-(4-nitrophenyl)ethyl]furan
CID 63017990
(1R)-1,2-bis(4-nitrophenyl)ethanol
CID 7046140
1-[(4-bromophenyl)-[(4-bromophenyl)-(4-nitrophenyl)methyl]sulfanylmethyl]-4-nitrobenzene
CID 141377983
1-bromo-4-nitrobenzene;ethane
CID 91498714
1-[1-bromo-2-(4-nitrophenyl)ethyl]-2-chloro-3-fluorobenzene
CID 81461161
1-(2-bromo-3-methylpentyl)-4-nitrobenzene
CID 63017985
1-nitro-2-(4-nitrophenyl)ethanamine
CID 87584339
3-(4-bromophenyl)-2-(5-nitro-2-pyridinyl)propanoic acid
CID 104572581

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-2-(4-bromophenyl)ethyl]-4-nitrobenzene?
The IUPAC name of 1-[2-bromo-2-(4-bromophenyl)ethyl]-4-nitrobenzene (CID 63543637) is 1-[2-bromo-2-(4-bromophenyl)ethyl]-4-nitrobenzene.
What is the SMILES notation for 1-[2-bromo-2-(4-bromophenyl)ethyl]-4-nitrobenzene?
The canonical SMILES for 1-[2-bromo-2-(4-bromophenyl)ethyl]-4-nitrobenzene is O=[N+]([O-])c1ccc(CC(Br)c2ccc(Br)cc2)cc1.
What is the InChIKey of 1-[2-bromo-2-(4-bromophenyl)ethyl]-4-nitrobenzene?
The InChIKey is CWNXBKNJFMCAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Br2NO2/c15-12-5-3-11(4-6-12)14(16)9-10-1-7-13(8-2-10)17(18)19/h1-8,14H,9H2.
What are the key properties of 1-[2-bromo-2-(4-bromophenyl)ethyl]-4-nitrobenzene?
1-[2-bromo-2-(4-bromophenyl)ethyl]-4-nitrobenzene has a molecular weight of 385.06 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-2-(4-bromophenyl)ethyl]-4-nitrobenzene is sourced from PubChem (CID 63543637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).