2-(3-bromo-5-nitrophenoxy)-1-(4-iodophenyl)ethanone

C14H9BrINO4 — CID 103588983

IUPAC2-(3-bromo-5-nitrophenoxy)-1-(4-iodophenyl)ethanone
SMILESO=C(COc1cc(Br)cc([N+](=O)[O-])c1)c1ccc(I)cc1
InChIInChI=1S/C14H9BrINO4/c15-10-5-12(17(19)20)7-13(6-10)21-8-14(18)9-1-3-11(16)4-2-9/h1-7H,8H2
InChIKeyANGJDHYKXTXIPZ-UHFFFAOYSA-N
MW462.04 g/mol
LogP4.22
Rot. Bonds5

About 2-(3-bromo-5-nitrophenoxy)-1-(4-iodophenyl)ethanone

2-(3-bromo-5-nitrophenoxy)-1-(4-iodophenyl)ethanone (PubChem CID 103588983) has the molecular formula C14H9BrINO4 and a molecular weight of 462.04 g/mol. Its IUPAC name is 2-(3-bromo-5-nitrophenoxy)-1-(4-iodophenyl)ethanone.

Molecular Properties

Compound Name2-(3-bromo-5-nitrophenoxy)-1-(4-iodophenyl)ethanone
PubChem CID103588983
Molecular FormulaC14H9BrINO4
Molecular Weight462.04 g/mol
Exact Mass460.88
IUPAC Name2-(3-bromo-5-nitrophenoxy)-1-(4-iodophenyl)ethanone
SMILESO=C(COc1cc(Br)cc([N+](=O)[O-])c1)c1ccc(I)cc1
InChIInChI=1S/C14H9BrINO4/c15-10-5-12(17(19)20)7-13(6-10)21-8-14(18)9-1-3-11(16)4-2-9/h1-7H,8H2
InChIKeyANGJDHYKXTXIPZ-UHFFFAOYSA-N
XLogP4.22
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.04
LogP ≤ 54.22
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

2-(3-bromo-5-nitrophenoxy)-1-(2,5-dibromothiophen-3-yl)ethanone
CID 103588980
4-[(3-bromo-5-nitrophenoxy)methyl]benzoic acid
CID 103588410
1-(4-iodophenyl)-2-(2-methyl-5-nitrophenoxy)ethanone
CID 60778673
2-(3,5-dichlorophenoxy)-1-(4-nitrophenyl)ethanone
CID 60623975
[4-[(3-bromo-5-nitrophenoxy)methyl]phenyl]methanol
CID 103589250
ethyl 5-(3-bromo-5-nitrophenoxy)-4-oxopentanoate
CID 103588952
1-bromo-3-(3-bromopropoxy)-5-nitrobenzene
CID 103588530
2-(3,4-difluorophenoxy)-1-(4-nitrophenyl)ethanone
CID 43612540
methyl 3-(3-bromo-5-nitrophenoxy)propanoate
CID 103588445
5-bromo-2-[2-(4-iodophenyl)-2-oxoethoxy]benzonitrile
CID 83146350
4-[2-(3-nitrophenoxy)acetyl]benzonitrile
CID 60693124
2-(3,4-difluorophenoxy)-1-(4-iodophenyl)ethanone
CID 43612503

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-5-nitrophenoxy)-1-(4-iodophenyl)ethanone?
The IUPAC name of 2-(3-bromo-5-nitrophenoxy)-1-(4-iodophenyl)ethanone (CID 103588983) is 2-(3-bromo-5-nitrophenoxy)-1-(4-iodophenyl)ethanone.
What is the SMILES notation for 2-(3-bromo-5-nitrophenoxy)-1-(4-iodophenyl)ethanone?
The canonical SMILES for 2-(3-bromo-5-nitrophenoxy)-1-(4-iodophenyl)ethanone is O=C(COc1cc(Br)cc([N+](=O)[O-])c1)c1ccc(I)cc1.
What is the InChIKey of 2-(3-bromo-5-nitrophenoxy)-1-(4-iodophenyl)ethanone?
The InChIKey is ANGJDHYKXTXIPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrINO4/c15-10-5-12(17(19)20)7-13(6-10)21-8-14(18)9-1-3-11(16)4-2-9/h1-7H,8H2.
What are the key properties of 2-(3-bromo-5-nitrophenoxy)-1-(4-iodophenyl)ethanone?
2-(3-bromo-5-nitrophenoxy)-1-(4-iodophenyl)ethanone has a molecular weight of 462.04 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-5-nitrophenoxy)-1-(4-iodophenyl)ethanone is sourced from PubChem (CID 103588983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).