1-(3-bromo-4-iodo-2-nitrophenyl)-2-chloroethanone

C8H4BrClINO3 — CID 171001633

IUPAC1-(3-bromo-4-iodo-2-nitrophenyl)-2-chloroethanone
SMILESO=C(CCl)c1ccc(I)c(Br)c1[N+](=O)[O-]
InChIInChI=1S/C8H4BrClINO3/c9-7-5(11)2-1-4(6(13)3-10)8(7)12(14)15/h1-2H,3H2
InChIKeyKQIYPJSYCCTUMJ-UHFFFAOYSA-N
MW404.39 g/mol
LogP3.38
Rot. Bonds3

About 1-(3-bromo-4-iodo-2-nitrophenyl)-2-chloroethanone

1-(3-bromo-4-iodo-2-nitrophenyl)-2-chloroethanone (PubChem CID 171001633) has the molecular formula C8H4BrClINO3 and a molecular weight of 404.39 g/mol. Its IUPAC name is 1-(3-bromo-4-iodo-2-nitrophenyl)-2-chloroethanone.

Molecular Properties

Compound Name1-(3-bromo-4-iodo-2-nitrophenyl)-2-chloroethanone
PubChem CID171001633
Molecular FormulaC8H4BrClINO3
Molecular Weight404.39 g/mol
Exact Mass402.81
IUPAC Name1-(3-bromo-4-iodo-2-nitrophenyl)-2-chloroethanone
SMILESO=C(CCl)c1ccc(I)c(Br)c1[N+](=O)[O-]
InChIInChI=1S/C8H4BrClINO3/c9-7-5(11)2-1-4(6(13)3-10)8(7)12(14)15/h1-2H,3H2
InChIKeyKQIYPJSYCCTUMJ-UHFFFAOYSA-N
XLogP3.38
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-chloro-1-(2-iodo-4-methyl-3-nitrophenyl)ethanone
CID 171017263
1-(2-bromo-4-iodo-3-methylphenyl)-2-chloroethanone
CID 171010262
6-(2-chloroacetyl)-3-fluoro-2-nitrobenzaldehyde
CID 171015569
1-(2-bromo-4-chloro-3-iodophenyl)-2-chloroethanone
CID 171001060
2-bromo-1-(2-bromo-3-iodo-4-nitrophenyl)ethanone
CID 171001694
2-chloro-1-(4-chloro-5-iodo-2-nitrophenyl)ethanone
CID 171007369
1-(2-bromo-3-methyl-5-nitrophenyl)-2-chloroethanone
CID 131404425
2-chloro-1-(2,3-difluoro-4-nitrophenyl)ethanone
CID 131580406
2-bromo-1-(2-bromo-4-fluoro-3-nitrophenyl)ethanone
CID 131414926
2-fluoro-4-iodo-3-nitrobenzoyl chloride
CID 171013171
2-chloro-1-(3-fluoro-5-hydroxy-2-nitrophenyl)ethanone
CID 171021910
1-(2-bromo-4-methyl-3-nitrophenyl)ethanone
CID 131168853

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-iodo-2-nitrophenyl)-2-chloroethanone?
The IUPAC name of 1-(3-bromo-4-iodo-2-nitrophenyl)-2-chloroethanone (CID 171001633) is 1-(3-bromo-4-iodo-2-nitrophenyl)-2-chloroethanone.
What is the SMILES notation for 1-(3-bromo-4-iodo-2-nitrophenyl)-2-chloroethanone?
The canonical SMILES for 1-(3-bromo-4-iodo-2-nitrophenyl)-2-chloroethanone is O=C(CCl)c1ccc(I)c(Br)c1[N+](=O)[O-].
What is the InChIKey of 1-(3-bromo-4-iodo-2-nitrophenyl)-2-chloroethanone?
The InChIKey is KQIYPJSYCCTUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrClINO3/c9-7-5(11)2-1-4(6(13)3-10)8(7)12(14)15/h1-2H,3H2.
What are the key properties of 1-(3-bromo-4-iodo-2-nitrophenyl)-2-chloroethanone?
1-(3-bromo-4-iodo-2-nitrophenyl)-2-chloroethanone has a molecular weight of 404.39 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-iodo-2-nitrophenyl)-2-chloroethanone is sourced from PubChem (CID 171001633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).