1-(2,2-dibromoethyl)-2-nitrobenzene

C8H7Br2NO2 — CID 3803942

IUPAC1-(2,2-dibromoethyl)-2-nitrobenzene
SMILESO=[N+]([O-])c1ccccc1CC(Br)Br
InChIInChI=1S/C8H7Br2NO2/c9-8(10)5-6-3-1-2-4-7(6)11(12)13/h1-4,8H,5H2
InChIKeyJFRSZSOFPRJTNE-UHFFFAOYSA-N
MW308.96 g/mol
LogP3.25
Rot. Bonds3

About 1-(2,2-dibromoethyl)-2-nitrobenzene

1-(2,2-dibromoethyl)-2-nitrobenzene (PubChem CID 3803942) has the molecular formula C8H7Br2NO2 and a molecular weight of 308.96 g/mol. Its IUPAC name is 1-(2,2-dibromoethyl)-2-nitrobenzene.

Molecular Properties

Compound Name1-(2,2-dibromoethyl)-2-nitrobenzene
PubChem CID3803942
Molecular FormulaC8H7Br2NO2
Molecular Weight308.96 g/mol
Exact Mass306.88
IUPAC Name1-(2,2-dibromoethyl)-2-nitrobenzene
SMILESO=[N+]([O-])c1ccccc1CC(Br)Br
InChIInChI=1S/C8H7Br2NO2/c9-8(10)5-6-3-1-2-4-7(6)11(12)13/h1-4,8H,5H2
InChIKeyJFRSZSOFPRJTNE-UHFFFAOYSA-N
XLogP3.25
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.96
LogP ≤ 53.25
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-(2,2-difluoroethyl)-2-nitrobenzene
CID 142566464
1-(2-bromodecyl)-2-nitrobenzene
CID 65428547
1-(2-bromo-4-ethoxybutyl)-2-nitrobenzene
CID 63017424
1-(2,2-dimethoxyethyl)-2-nitrobenzene
CID 10330783
1-(2-bromo-2-cyclohexylethyl)-2-nitrobenzene
CID 63544135
1-(2-bromo-3-methylsulfonylbutyl)-2-nitrobenzene
CID 104522159
1,2-bis(2-nitrophenyl)ethanamine
CID 145318541
1-nitro-2-(2,2,2-tribromoethyl)benzene
CID 142647889
1-[2-bromo-2-(3-chlorophenyl)ethyl]-2-nitrobenzene
CID 63542749
4-[1-bromo-2-(2-nitrophenyl)ethyl]-1,2-difluorobenzene
CID 63018155
1-[2-bromo-2-(3-methylphenyl)ethyl]-2-nitrobenzene
CID 63543788
1-[2-(2-bromophenyl)-2-chloroethyl]-2-nitrobenzene
CID 63519874

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dibromoethyl)-2-nitrobenzene?
The IUPAC name of 1-(2,2-dibromoethyl)-2-nitrobenzene (CID 3803942) is 1-(2,2-dibromoethyl)-2-nitrobenzene.
What is the SMILES notation for 1-(2,2-dibromoethyl)-2-nitrobenzene?
The canonical SMILES for 1-(2,2-dibromoethyl)-2-nitrobenzene is O=[N+]([O-])c1ccccc1CC(Br)Br.
What is the InChIKey of 1-(2,2-dibromoethyl)-2-nitrobenzene?
The InChIKey is JFRSZSOFPRJTNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7Br2NO2/c9-8(10)5-6-3-1-2-4-7(6)11(12)13/h1-4,8H,5H2.
What are the key properties of 1-(2,2-dibromoethyl)-2-nitrobenzene?
1-(2,2-dibromoethyl)-2-nitrobenzene has a molecular weight of 308.96 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dibromoethyl)-2-nitrobenzene is sourced from PubChem (CID 3803942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).