2-chloro-1-(2-iodo-4-methyl-6-nitrophenyl)ethanone

C9H7ClINO3 — CID 171017372

IUPAC2-chloro-1-(2-iodo-4-methyl-6-nitrophenyl)ethanone
SMILESCc1cc(I)c(C(=O)CCl)c([N+](=O)[O-])c1
InChIInChI=1S/C9H7ClINO3/c1-5-2-6(11)9(8(13)4-10)7(3-5)12(14)15/h2-3H,4H2,1H3
InChIKeyIRPNJKGWPDYIHF-UHFFFAOYSA-N
MW339.52 g/mol
LogP2.93
Rot. Bonds3

About 2-chloro-1-(2-iodo-4-methyl-6-nitrophenyl)ethanone

2-chloro-1-(2-iodo-4-methyl-6-nitrophenyl)ethanone (PubChem CID 171017372) 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-6-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-chloro-1-(2-iodo-4-methyl-6-nitrophenyl)ethanone
PubChem CID171017372
Molecular FormulaC9H7ClINO3
Molecular Weight339.52 g/mol
Exact Mass338.92
IUPAC Name2-chloro-1-(2-iodo-4-methyl-6-nitrophenyl)ethanone
SMILESCc1cc(I)c(C(=O)CCl)c([N+](=O)[O-])c1
InChIInChI=1S/C9H7ClINO3/c1-5-2-6(11)9(8(13)4-10)7(3-5)12(14)15/h2-3H,4H2,1H3
InChIKeyIRPNJKGWPDYIHF-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'}

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Related Compounds

1-(2-bromo-4-methyl-6-nitrophenyl)-2-chloroethanone
CID 131404421
1-(4-bromo-2-methoxy-6-nitrophenyl)-2-chloroethanone
CID 171007642
2-chloro-1-(2-chloro-6-methyl-3-nitrophenyl)ethanone
CID 131434082
2-chloro-1-(4-chloro-5-iodo-2-nitrophenyl)ethanone
CID 171007369
1-(2-amino-3-methyl-6-nitrophenyl)-2-chloroethanone
CID 171024047
methyl 2-(chloromethyl)-4-methyl-6-nitrobenzoate
CID 171024015
2,4-dimethyl-6-nitrobenzoic acid
CID 53416170
2-chloro-1-(6-fluoro-2-methyl-3-nitrophenyl)ethanone
CID 131480552
4-(2-chloroacetyl)-3-fluoro-5-nitrobenzaldehyde
CID 171015734
sodium 4-methyl-2,6-dinitrophenolate
CID 102438433
ethyl 2-(bromomethyl)-4-methyl-6-nitrobenzoate
CID 171018503
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-6-nitrophenyl)ethanone?
The IUPAC name of 2-chloro-1-(2-iodo-4-methyl-6-nitrophenyl)ethanone (CID 171017372) is 2-chloro-1-(2-iodo-4-methyl-6-nitrophenyl)ethanone.
What is the SMILES notation for 2-chloro-1-(2-iodo-4-methyl-6-nitrophenyl)ethanone?
The canonical SMILES for 2-chloro-1-(2-iodo-4-methyl-6-nitrophenyl)ethanone is Cc1cc(I)c(C(=O)CCl)c([N+](=O)[O-])c1.
What is the InChIKey of 2-chloro-1-(2-iodo-4-methyl-6-nitrophenyl)ethanone?
The InChIKey is IRPNJKGWPDYIHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClINO3/c1-5-2-6(11)9(8(13)4-10)7(3-5)12(14)15/h2-3H,4H2,1H3.
What are the key properties of 2-chloro-1-(2-iodo-4-methyl-6-nitrophenyl)ethanone?
2-chloro-1-(2-iodo-4-methyl-6-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-6-nitrophenyl)ethanone is sourced from PubChem (CID 171017372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).