1-(2-bromo-2-chloroethyl)-4-chloro-2-nitrobenzene

C8H6BrCl2NO2 — CID 12958684

IUPAC1-(2-bromo-2-chloroethyl)-4-chloro-2-nitrobenzene
SMILESO=[N+]([O-])c1cc(Cl)ccc1CC(Cl)Br
InChIInChI=1S/C8H6BrCl2NO2/c9-8(11)3-5-1-2-6(10)4-7(5)12(13)14/h1-2,4,8H,3H2
InChIKeyMKEXSFZNXPDUOW-UHFFFAOYSA-N
MW298.95 g/mol
LogP3.75
Rot. Bonds3

About 1-(2-bromo-2-chloroethyl)-4-chloro-2-nitrobenzene

1-(2-bromo-2-chloroethyl)-4-chloro-2-nitrobenzene (PubChem CID 12958684) has the molecular formula C8H6BrCl2NO2 and a molecular weight of 298.95 g/mol. Its IUPAC name is 1-(2-bromo-2-chloroethyl)-4-chloro-2-nitrobenzene.

Molecular Properties

Compound Name1-(2-bromo-2-chloroethyl)-4-chloro-2-nitrobenzene
PubChem CID12958684
Molecular FormulaC8H6BrCl2NO2
Molecular Weight298.95 g/mol
Exact Mass296.90
IUPAC Name1-(2-bromo-2-chloroethyl)-4-chloro-2-nitrobenzene
SMILESO=[N+]([O-])c1cc(Cl)ccc1CC(Cl)Br
InChIInChI=1S/C8H6BrCl2NO2/c9-8(11)3-5-1-2-6(10)4-7(5)12(13)14/h1-2,4,8H,3H2
InChIKeyMKEXSFZNXPDUOW-UHFFFAOYSA-N
XLogP3.75
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.95
LogP ≤ 53.75
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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-2-chloroethyl)-4-chloro-2-nitrobenzene?
The IUPAC name of 1-(2-bromo-2-chloroethyl)-4-chloro-2-nitrobenzene (CID 12958684) is 1-(2-bromo-2-chloroethyl)-4-chloro-2-nitrobenzene.
What is the SMILES notation for 1-(2-bromo-2-chloroethyl)-4-chloro-2-nitrobenzene?
The canonical SMILES for 1-(2-bromo-2-chloroethyl)-4-chloro-2-nitrobenzene is O=[N+]([O-])c1cc(Cl)ccc1CC(Cl)Br.
What is the InChIKey of 1-(2-bromo-2-chloroethyl)-4-chloro-2-nitrobenzene?
The InChIKey is MKEXSFZNXPDUOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrCl2NO2/c9-8(11)3-5-1-2-6(10)4-7(5)12(13)14/h1-2,4,8H,3H2.
What are the key properties of 1-(2-bromo-2-chloroethyl)-4-chloro-2-nitrobenzene?
1-(2-bromo-2-chloroethyl)-4-chloro-2-nitrobenzene has a molecular weight of 298.95 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-2-chloroethyl)-4-chloro-2-nitrobenzene is sourced from PubChem (CID 12958684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).