1-(4-iodophenyl)-2-(2-methyl-5-nitrophenoxy)ethanone

C15H12INO4 — CID 60778673

IUPAC1-(4-iodophenyl)-2-(2-methyl-5-nitrophenoxy)ethanone
SMILESCc1ccc([N+](=O)[O-])cc1OCC(=O)c1ccc(I)cc1
InChIInChI=1S/C15H12INO4/c1-10-2-7-13(17(19)20)8-15(10)21-9-14(18)11-3-5-12(16)6-4-11/h2-8H,9H2,1H3
InChIKeyBBFXBPCFHXPYMY-UHFFFAOYSA-N
MW397.17 g/mol
LogP3.77
Rot. Bonds5

About 1-(4-iodophenyl)-2-(2-methyl-5-nitrophenoxy)ethanone

1-(4-iodophenyl)-2-(2-methyl-5-nitrophenoxy)ethanone (PubChem CID 60778673) has the molecular formula C15H12INO4 and a molecular weight of 397.17 g/mol. Its IUPAC name is 1-(4-iodophenyl)-2-(2-methyl-5-nitrophenoxy)ethanone.

Molecular Properties

Compound Name1-(4-iodophenyl)-2-(2-methyl-5-nitrophenoxy)ethanone
PubChem CID60778673
Molecular FormulaC15H12INO4
Molecular Weight397.17 g/mol
Exact Mass396.98
IUPAC Name1-(4-iodophenyl)-2-(2-methyl-5-nitrophenoxy)ethanone
SMILESCc1ccc([N+](=O)[O-])cc1OCC(=O)c1ccc(I)cc1
InChIInChI=1S/C15H12INO4/c1-10-2-7-13(17(19)20)8-15(10)21-9-14(18)11-3-5-12(16)6-4-11/h2-8H,9H2,1H3
InChIKeyBBFXBPCFHXPYMY-UHFFFAOYSA-N
XLogP3.77
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.17
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-(4-iodophenyl)-2-(2-methylphenoxy)ethanone
CID 43218793
2-(2-methoxy-4-nitrophenoxy)-1-phenylethanone
CID 60606157
3-(2-methyl-5-nitrophenoxy)-1-phenylpropan-1-one
CID 116692074
2-(3-bromo-5-nitrophenoxy)-1-(4-iodophenyl)ethanone
CID 103588983
1-(3-fluoro-4-methoxyphenyl)-2-(2-methoxy-5-nitrophenoxy)ethanone
CID 8608308
2-(2,3-dimethylphenoxy)-1-(3-nitrophenyl)ethanone
CID 43612405
2-(4-iodophenoxy)-N-(2-methyl-5-nitrophenyl)acetamide
CID 55326089
1-(2,5-dimethylphenyl)-2-(2-methoxy-5-nitrophenoxy)ethanone
CID 40602594
1-methyl-4-nitro-2-(2,2,2-trifluoroethoxy)benzene
CID 18700159
3-(2-methyl-5-nitrophenoxy)propanamide
CID 61059962
1-(4-chlorophenyl)-2-[2-(1-hydroxyethyl)-4-nitrophenoxy]ethanone
CID 15508514
methyl 3-(2-methyl-5-nitrophenoxy)propanoate
CID 43520114

Frequently Asked Questions

What is the IUPAC name of 1-(4-iodophenyl)-2-(2-methyl-5-nitrophenoxy)ethanone?
The IUPAC name of 1-(4-iodophenyl)-2-(2-methyl-5-nitrophenoxy)ethanone (CID 60778673) is 1-(4-iodophenyl)-2-(2-methyl-5-nitrophenoxy)ethanone.
What is the SMILES notation for 1-(4-iodophenyl)-2-(2-methyl-5-nitrophenoxy)ethanone?
The canonical SMILES for 1-(4-iodophenyl)-2-(2-methyl-5-nitrophenoxy)ethanone is Cc1ccc([N+](=O)[O-])cc1OCC(=O)c1ccc(I)cc1.
What is the InChIKey of 1-(4-iodophenyl)-2-(2-methyl-5-nitrophenoxy)ethanone?
The InChIKey is BBFXBPCFHXPYMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12INO4/c1-10-2-7-13(17(19)20)8-15(10)21-9-14(18)11-3-5-12(16)6-4-11/h2-8H,9H2,1H3.
What are the key properties of 1-(4-iodophenyl)-2-(2-methyl-5-nitrophenoxy)ethanone?
1-(4-iodophenyl)-2-(2-methyl-5-nitrophenoxy)ethanone has a molecular weight of 397.17 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-iodophenyl)-2-(2-methyl-5-nitrophenoxy)ethanone is sourced from PubChem (CID 60778673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).