2-chloro-1-(4-chloro-5-iodo-2-nitrophenyl)ethanone

C8H4Cl2INO3 — CID 171007369

IUPAC2-chloro-1-(4-chloro-5-iodo-2-nitrophenyl)ethanone
SMILESO=C(CCl)c1cc(I)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C8H4Cl2INO3/c9-3-8(13)4-1-6(11)5(10)2-7(4)12(14)15/h1-2H,3H2
InChIKeyBAFKEMRULCTOQC-UHFFFAOYSA-N
MW359.93 g/mol
LogP3.27
Rot. Bonds3

About 2-chloro-1-(4-chloro-5-iodo-2-nitrophenyl)ethanone

2-chloro-1-(4-chloro-5-iodo-2-nitrophenyl)ethanone (PubChem CID 171007369) has the molecular formula C8H4Cl2INO3 and a molecular weight of 359.93 g/mol. Its IUPAC name is 2-chloro-1-(4-chloro-5-iodo-2-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-chloro-1-(4-chloro-5-iodo-2-nitrophenyl)ethanone
PubChem CID171007369
Molecular FormulaC8H4Cl2INO3
Molecular Weight359.93 g/mol
Exact Mass358.86
IUPAC Name2-chloro-1-(4-chloro-5-iodo-2-nitrophenyl)ethanone
SMILESO=C(CCl)c1cc(I)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C8H4Cl2INO3/c9-3-8(13)4-1-6(11)5(10)2-7(4)12(14)15/h1-2H,3H2
InChIKeyBAFKEMRULCTOQC-UHFFFAOYSA-N
XLogP3.27
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.93
LogP ≤ 53.27
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

4-chloro-5-iodo-2-nitrobenzamide
CID 171004894
1-(4-amino-5-chloro-2-nitrophenyl)-2-chloroethanone
CID 171022648
2-chloro-5-iodo-4-nitrobenzamide
CID 171004893
(5-chloro-4-iodo-2-nitrophenyl)methanol
CID 171007120
1-(5-amino-2-chloro-3-nitrophenyl)-2-chloroethanone
CID 171022692
1-chloro-2-(chloromethyl)-4-iodo-5-nitrobenzene
CID 171006891
2-chloro-1-(2-iodo-4-methyl-6-nitrophenyl)ethanone
CID 171017372
5-(2-chloroacetyl)-2-formyl-4-nitrobenzonitrile
CID 171019695
4,5-dichloro-2-nitrobenzamide
CID 69073651
1-(2-amino-5-hydroxy-3-nitrophenyl)-2-chloroethanone
CID 171023003
1-(5-amino-2-methyl-4-nitrophenyl)-2-chloroethanone
CID 171023447
1-(5-bromo-2-fluoro-3-nitrophenyl)-2-chloroethanone
CID 131626004

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(4-chloro-5-iodo-2-nitrophenyl)ethanone?
The IUPAC name of 2-chloro-1-(4-chloro-5-iodo-2-nitrophenyl)ethanone (CID 171007369) is 2-chloro-1-(4-chloro-5-iodo-2-nitrophenyl)ethanone.
What is the SMILES notation for 2-chloro-1-(4-chloro-5-iodo-2-nitrophenyl)ethanone?
The canonical SMILES for 2-chloro-1-(4-chloro-5-iodo-2-nitrophenyl)ethanone is O=C(CCl)c1cc(I)c(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 2-chloro-1-(4-chloro-5-iodo-2-nitrophenyl)ethanone?
The InChIKey is BAFKEMRULCTOQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4Cl2INO3/c9-3-8(13)4-1-6(11)5(10)2-7(4)12(14)15/h1-2H,3H2.
What are the key properties of 2-chloro-1-(4-chloro-5-iodo-2-nitrophenyl)ethanone?
2-chloro-1-(4-chloro-5-iodo-2-nitrophenyl)ethanone has a molecular weight of 359.93 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(4-chloro-5-iodo-2-nitrophenyl)ethanone is sourced from PubChem (CID 171007369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).