1-[2-bromo-2-(3-chlorophenyl)ethyl]-2-nitrobenzene

C14H11BrClNO2 — CID 63542749

IUPAC1-[2-bromo-2-(3-chlorophenyl)ethyl]-2-nitrobenzene
SMILESO=[N+]([O-])c1ccccc1CC(Br)c1cccc(Cl)c1
InChIInChI=1S/C14H11BrClNO2/c15-13(10-5-3-6-12(16)8-10)9-11-4-1-2-7-14(11)17(18)19/h1-8,13H,9H2
InChIKeyJEYMOWJKAACCTJ-UHFFFAOYSA-N
MW340.60 g/mol
LogP4.93
Rot. Bonds4

About 1-[2-bromo-2-(3-chlorophenyl)ethyl]-2-nitrobenzene

1-[2-bromo-2-(3-chlorophenyl)ethyl]-2-nitrobenzene (PubChem CID 63542749) has the molecular formula C14H11BrClNO2 and a molecular weight of 340.60 g/mol. Its IUPAC name is 1-[2-bromo-2-(3-chlorophenyl)ethyl]-2-nitrobenzene.

Molecular Properties

Compound Name1-[2-bromo-2-(3-chlorophenyl)ethyl]-2-nitrobenzene
PubChem CID63542749
Molecular FormulaC14H11BrClNO2
Molecular Weight340.60 g/mol
Exact Mass338.97
IUPAC Name1-[2-bromo-2-(3-chlorophenyl)ethyl]-2-nitrobenzene
SMILESO=[N+]([O-])c1ccccc1CC(Br)c1cccc(Cl)c1
InChIInChI=1S/C14H11BrClNO2/c15-13(10-5-3-6-12(16)8-10)9-11-4-1-2-7-14(11)17(18)19/h1-8,13H,9H2
InChIKeyJEYMOWJKAACCTJ-UHFFFAOYSA-N
XLogP4.93
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.60
LogP ≤ 54.93
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-(3-methylphenyl)ethyl]-2-nitrobenzene
CID 63543788
4-[1-bromo-2-(2-nitrophenyl)ethyl]-1,2-difluorobenzene
CID 63018155
2-bromo-4-[1-bromo-2-(2-nitrophenyl)ethyl]-1-methylbenzene
CID 81488609
1-(3,5-dichlorophenyl)-2-(2-nitrophenyl)ethanol
CID 63017856
1-(2,2-dibromoethyl)-2-nitrobenzene
CID 3803942
1-[1-bromo-2-(2-nitrophenyl)ethyl]-3-chloro-2-methylbenzene
CID 107099933
1,4-dichloro-2-[1-chloro-2-(2-nitrophenyl)ethyl]benzene
CID 63519709
1-(3-bromo-5-chlorophenyl)-2-(2-nitrophenyl)ethanamine
CID 107955229
1-(3-bromo-5-chlorophenyl)-N-methyl-2-(2-nitrophenyl)ethanamine
CID 107955239
2-[1-bromo-2-(2-nitrophenyl)ethyl]-1-fluoro-4-methylbenzene
CID 63542399
1-(3-chloro-5-methylphenyl)-2-(2-nitrophenyl)ethanamine
CID 81323338
1-(2,5-dichlorophenyl)-2-(2-nitrophenyl)ethanamine
CID 61079957

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-2-(3-chlorophenyl)ethyl]-2-nitrobenzene?
The IUPAC name of 1-[2-bromo-2-(3-chlorophenyl)ethyl]-2-nitrobenzene (CID 63542749) is 1-[2-bromo-2-(3-chlorophenyl)ethyl]-2-nitrobenzene.
What is the SMILES notation for 1-[2-bromo-2-(3-chlorophenyl)ethyl]-2-nitrobenzene?
The canonical SMILES for 1-[2-bromo-2-(3-chlorophenyl)ethyl]-2-nitrobenzene is O=[N+]([O-])c1ccccc1CC(Br)c1cccc(Cl)c1.
What is the InChIKey of 1-[2-bromo-2-(3-chlorophenyl)ethyl]-2-nitrobenzene?
The InChIKey is JEYMOWJKAACCTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrClNO2/c15-13(10-5-3-6-12(16)8-10)9-11-4-1-2-7-14(11)17(18)19/h1-8,13H,9H2.
What are the key properties of 1-[2-bromo-2-(3-chlorophenyl)ethyl]-2-nitrobenzene?
1-[2-bromo-2-(3-chlorophenyl)ethyl]-2-nitrobenzene has a molecular weight of 340.60 g/mol, XLogP of 4.93, 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-(3-chlorophenyl)ethyl]-2-nitrobenzene is sourced from PubChem (CID 63542749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).