1-(2-bromo-3-iodo-5-nitrophenyl)ethanone

C8H5BrINO3 — CID 131364205

IUPAC1-(2-bromo-3-iodo-5-nitrophenyl)ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])cc(I)c1Br
InChIInChI=1S/C8H5BrINO3/c1-4(12)6-2-5(11(13)14)3-7(10)8(6)9/h2-3H,1H3
InChIKeyVZGWVVIPFYZHPX-UHFFFAOYSA-N
MW369.94 g/mol
LogP3.16
Rot. Bonds2

About 1-(2-bromo-3-iodo-5-nitrophenyl)ethanone

1-(2-bromo-3-iodo-5-nitrophenyl)ethanone (PubChem CID 131364205) has the molecular formula C8H5BrINO3 and a molecular weight of 369.94 g/mol. Its IUPAC name is 1-(2-bromo-3-iodo-5-nitrophenyl)ethanone.

Molecular Properties

Compound Name1-(2-bromo-3-iodo-5-nitrophenyl)ethanone
PubChem CID131364205
Molecular FormulaC8H5BrINO3
Molecular Weight369.94 g/mol
Exact Mass368.85
IUPAC Name1-(2-bromo-3-iodo-5-nitrophenyl)ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])cc(I)c1Br
InChIInChI=1S/C8H5BrINO3/c1-4(12)6-2-5(11(13)14)3-7(10)8(6)9/h2-3H,1H3
InChIKeyVZGWVVIPFYZHPX-UHFFFAOYSA-N
XLogP3.16
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.94
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(2-bromo-5-hydroxy-3-iodophenyl)ethanone
CID 131384007
2-acetyl-6-bromo-4-nitrobenzonitrile
CID 171009606
1-(2-fluoro-3-methyl-5-nitrophenyl)ethanone
CID 131091224
(2-bromo-3-iodo-5-nitrophenyl)methanamine
CID 171018681
2-bromo-3,5-dinitrobenzoic acid;ethane
CID 143639800
2-acetyl-3-bromo-5-nitrobenzonitrile
CID 171009535
1-[2-(2-bromophenoxy)-5-nitrophenyl]ethanone
CID 62871575
1-(3-fluoro-2-methoxy-5-nitrophenyl)ethanone
CID 117303485
1-[2-(2-bromo-4-methylphenoxy)-5-nitrophenyl]ethanone
CID 62871942
1-[2-bromo-5-(difluoromethoxy)-3-nitrophenyl]ethanone
CID 171032963
1-[2-amino-3-(difluoromethyl)-5-nitrophenyl]ethanone
CID 170996755
1-bromo-1-(2-iodo-4-nitrophenyl)propan-2-one
CID 131279922

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-3-iodo-5-nitrophenyl)ethanone?
The IUPAC name of 1-(2-bromo-3-iodo-5-nitrophenyl)ethanone (CID 131364205) is 1-(2-bromo-3-iodo-5-nitrophenyl)ethanone.
What is the SMILES notation for 1-(2-bromo-3-iodo-5-nitrophenyl)ethanone?
The canonical SMILES for 1-(2-bromo-3-iodo-5-nitrophenyl)ethanone is CC(=O)c1cc([N+](=O)[O-])cc(I)c1Br.
What is the InChIKey of 1-(2-bromo-3-iodo-5-nitrophenyl)ethanone?
The InChIKey is VZGWVVIPFYZHPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrINO3/c1-4(12)6-2-5(11(13)14)3-7(10)8(6)9/h2-3H,1H3.
What are the key properties of 1-(2-bromo-3-iodo-5-nitrophenyl)ethanone?
1-(2-bromo-3-iodo-5-nitrophenyl)ethanone has a molecular weight of 369.94 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-3-iodo-5-nitrophenyl)ethanone is sourced from PubChem (CID 131364205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).