2-chloro-1-(2-iodo-4-methyl-3-nitrophenyl)ethanone

C9H7ClINO3 — CID 171017263

IUPAC2-chloro-1-(2-iodo-4-methyl-3-nitrophenyl)ethanone
SMILESCc1ccc(C(=O)CCl)c(I)c1[N+](=O)[O-]
InChIInChI=1S/C9H7ClINO3/c1-5-2-3-6(7(13)4-10)8(11)9(5)12(14)15/h2-3H,4H2,1H3
InChIKeyGUSDPJXJLOZCNK-UHFFFAOYSA-N
MW339.52 g/mol
LogP2.93
Rot. Bonds3

About 2-chloro-1-(2-iodo-4-methyl-3-nitrophenyl)ethanone

2-chloro-1-(2-iodo-4-methyl-3-nitrophenyl)ethanone (PubChem CID 171017263) has the molecular formula C9H7ClINO3 and a molecular weight of 339.52 g/mol. Its IUPAC name is 2-chloro-1-(2-iodo-4-methyl-3-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-chloro-1-(2-iodo-4-methyl-3-nitrophenyl)ethanone
PubChem CID171017263
Molecular FormulaC9H7ClINO3
Molecular Weight339.52 g/mol
Exact Mass338.92
IUPAC Name2-chloro-1-(2-iodo-4-methyl-3-nitrophenyl)ethanone
SMILESCc1ccc(C(=O)CCl)c(I)c1[N+](=O)[O-]
InChIInChI=1S/C9H7ClINO3/c1-5-2-3-6(7(13)4-10)8(11)9(5)12(14)15/h2-3H,4H2,1H3
InChIKeyGUSDPJXJLOZCNK-UHFFFAOYSA-N
XLogP2.93
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.52
LogP ≤ 52.93
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'}

Analyze 2-chloro-1-(2-iodo-4-methyl-3-nitrophenyl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-bromo-4-iodo-2-nitrophenyl)-2-chloroethanone
CID 171001633
1,4-dimethyl-2,3-dinitrobenzene
CID 3916406
6-(2-chloroacetyl)-3-fluoro-2-nitrobenzaldehyde
CID 171015569
1-(2-hydroxy-4-methyl-3-nitrophenyl)ethanone
CID 89409027
2-chloro-1-(2-chloro-3-fluoro-4-methylphenyl)ethanone
CID 130775332
3-(2-chloroacetyl)-2-iodo-5-nitrobenzonitrile
CID 171025724
1-(6-iodo-3-methyl-2-nitrophenyl)ethanone
CID 171016530
1-(2-bromo-4-methyl-3-nitrophenyl)ethanone
CID 131168853
2-chloro-1-(2,3-difluoro-4-methylphenyl)ethanone
CID 130981144
2-chloro-1-(2,5-dimethylphenyl)ethanone
CID 2363693
1-(chloromethyl)-2,4-dimethyl-3-nitrobenzene
CID 13265345
1-(5-amino-2-methyl-4-nitrophenyl)-2-chloroethanone
CID 171023447

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(2-iodo-4-methyl-3-nitrophenyl)ethanone?
The IUPAC name of 2-chloro-1-(2-iodo-4-methyl-3-nitrophenyl)ethanone (CID 171017263) is 2-chloro-1-(2-iodo-4-methyl-3-nitrophenyl)ethanone.
What is the SMILES notation for 2-chloro-1-(2-iodo-4-methyl-3-nitrophenyl)ethanone?
The canonical SMILES for 2-chloro-1-(2-iodo-4-methyl-3-nitrophenyl)ethanone is Cc1ccc(C(=O)CCl)c(I)c1[N+](=O)[O-].
What is the InChIKey of 2-chloro-1-(2-iodo-4-methyl-3-nitrophenyl)ethanone?
The InChIKey is GUSDPJXJLOZCNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClINO3/c1-5-2-3-6(7(13)4-10)8(11)9(5)12(14)15/h2-3H,4H2,1H3.
What are the key properties of 2-chloro-1-(2-iodo-4-methyl-3-nitrophenyl)ethanone?
2-chloro-1-(2-iodo-4-methyl-3-nitrophenyl)ethanone has a molecular weight of 339.52 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(2-iodo-4-methyl-3-nitrophenyl)ethanone is sourced from PubChem (CID 171017263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).