1-[4-(3-iodophenoxy)-3-nitrophenyl]ethanone

C14H10INO4 — CID 9112145

IUPAC1-[4-(3-iodophenoxy)-3-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(Oc2cccc(I)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H10INO4/c1-9(17)10-5-6-14(13(7-10)16(18)19)20-12-4-2-3-11(15)8-12/h2-8H,1H3
InChIKeySOMLLNZLVXWUAU-UHFFFAOYSA-N
MW383.14 g/mol
LogP4.19
Rot. Bonds4

About 1-[4-(3-iodophenoxy)-3-nitrophenyl]ethanone

1-[4-(3-iodophenoxy)-3-nitrophenyl]ethanone (PubChem CID 9112145) has the molecular formula C14H10INO4 and a molecular weight of 383.14 g/mol. Its IUPAC name is 1-[4-(3-iodophenoxy)-3-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[4-(3-iodophenoxy)-3-nitrophenyl]ethanone
PubChem CID9112145
Molecular FormulaC14H10INO4
Molecular Weight383.14 g/mol
Exact Mass382.97
IUPAC Name1-[4-(3-iodophenoxy)-3-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(Oc2cccc(I)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H10INO4/c1-9(17)10-5-6-14(13(7-10)16(18)19)20-12-4-2-3-11(15)8-12/h2-8H,1H3
InChIKeySOMLLNZLVXWUAU-UHFFFAOYSA-N
XLogP4.19
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.14
LogP ≤ 54.19
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

4-(3-acetylphenoxy)-5-nitrobenzene-1,2-dicarbonitrile
CID 4606659
1-[4-(4-methylphenoxy)-3-nitrophenyl]ethanone
CID 9213139
(1R)-1-[4-(3-iodophenoxy)-3-nitrophenyl]ethanol
CID 63372390
1-[3-nitro-4-(2-nitrophenoxy)phenyl]ethanone
CID 9279079
3-(4-acetyl-2-nitrophenoxy)-N-benzylbenzamide
CID 9112726
N-[3-(4-benzoyl-2-nitrophenoxy)phenyl]acetamide
CID 40628670
(3-acetylphenyl) 4-methoxy-3-nitrobenzoate
CID 7924231
1-[4-(4-acetyl-2-methoxyphenoxy)-3-nitrophenyl]ethanone
CID 9112488
(3-nitro-4-phenoxyphenyl)-phenylmethanone
CID 3531975
1-[4-(2-chlorophenoxy)-3-nitrophenyl]ethanone
CID 9212979
1-[4-(2-ethylphenoxy)-3-nitrophenyl]ethanone
CID 9282374
4-(4-acetylphenoxy)-5-nitrobenzene-1,2-dicarbonitrile
CID 962092

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-iodophenoxy)-3-nitrophenyl]ethanone?
The IUPAC name of 1-[4-(3-iodophenoxy)-3-nitrophenyl]ethanone (CID 9112145) is 1-[4-(3-iodophenoxy)-3-nitrophenyl]ethanone.
What is the SMILES notation for 1-[4-(3-iodophenoxy)-3-nitrophenyl]ethanone?
The canonical SMILES for 1-[4-(3-iodophenoxy)-3-nitrophenyl]ethanone is CC(=O)c1ccc(Oc2cccc(I)c2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[4-(3-iodophenoxy)-3-nitrophenyl]ethanone?
The InChIKey is SOMLLNZLVXWUAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10INO4/c1-9(17)10-5-6-14(13(7-10)16(18)19)20-12-4-2-3-11(15)8-12/h2-8H,1H3.
What are the key properties of 1-[4-(3-iodophenoxy)-3-nitrophenyl]ethanone?
1-[4-(3-iodophenoxy)-3-nitrophenyl]ethanone has a molecular weight of 383.14 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-iodophenoxy)-3-nitrophenyl]ethanone is sourced from PubChem (CID 9112145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).