1-bromo-3-(2-iodo-3-nitrophenyl)propan-2-one

C9H7BrINO3 — CID 134616362

IUPAC1-bromo-3-(2-iodo-3-nitrophenyl)propan-2-one
SMILESO=C(CBr)Cc1cccc([N+](=O)[O-])c1I
InChIInChI=1S/C9H7BrINO3/c10-5-7(13)4-6-2-1-3-8(9(6)11)12(14)15/h1-3H,4-5H2
InChIKeyGEMQKBQPSPDKJH-UHFFFAOYSA-N
MW383.97 g/mol
LogP2.71
Rot. Bonds4

About 1-bromo-3-(2-iodo-3-nitrophenyl)propan-2-one

1-bromo-3-(2-iodo-3-nitrophenyl)propan-2-one (PubChem CID 134616362) has the molecular formula C9H7BrINO3 and a molecular weight of 383.97 g/mol. Its IUPAC name is 1-bromo-3-(2-iodo-3-nitrophenyl)propan-2-one.

Molecular Properties

Compound Name1-bromo-3-(2-iodo-3-nitrophenyl)propan-2-one
PubChem CID134616362
Molecular FormulaC9H7BrINO3
Molecular Weight383.97 g/mol
Exact Mass382.87
IUPAC Name1-bromo-3-(2-iodo-3-nitrophenyl)propan-2-one
SMILESO=C(CBr)Cc1cccc([N+](=O)[O-])c1I
InChIInChI=1S/C9H7BrINO3/c10-5-7(13)4-6-2-1-3-8(9(6)11)12(14)15/h1-3H,4-5H2
InChIKeyGEMQKBQPSPDKJH-UHFFFAOYSA-N
XLogP2.71
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.97
LogP ≤ 52.71
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-bromo-3-[3-nitro-2-(trifluoromethyl)phenyl]propan-2-one
CID 134616656
1-bromo-3-(3-fluoro-2-nitrophenyl)propan-2-one
CID 134616625
3-bromo-1-(2-iodo-3-nitrophenyl)propan-1-one
CID 134624609
1-(3-chloropropyl)-2-iodo-3-nitrobenzene
CID 170836492
[3-(2-nitrophenyl)-2-oxopropyl]azanium
CID 143919677
1-bromo-3-[5-(chloromethyl)-2-nitrophenyl]propan-2-one
CID 131412633
[2-(bromomethyl)-6-nitrophenyl]methanol
CID 133061425
1-bromo-3-[3-(bromomethyl)-4-nitrophenyl]propan-2-one
CID 131512960
2-bromo-1-(2-bromo-3-iodo-4-nitrophenyl)ethanone
CID 171001694
1-bromo-3-(3-bromo-4-nitrophenyl)propan-2-one
CID 134616508
1-(bromomethyl)-2-fluoro-3-nitrobenzene
CID 59139151
2-(bromomethyl)-1,3-dinitrobenzene
CID 10848958

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(2-iodo-3-nitrophenyl)propan-2-one?
The IUPAC name of 1-bromo-3-(2-iodo-3-nitrophenyl)propan-2-one (CID 134616362) is 1-bromo-3-(2-iodo-3-nitrophenyl)propan-2-one.
What is the SMILES notation for 1-bromo-3-(2-iodo-3-nitrophenyl)propan-2-one?
The canonical SMILES for 1-bromo-3-(2-iodo-3-nitrophenyl)propan-2-one is O=C(CBr)Cc1cccc([N+](=O)[O-])c1I.
What is the InChIKey of 1-bromo-3-(2-iodo-3-nitrophenyl)propan-2-one?
The InChIKey is GEMQKBQPSPDKJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrINO3/c10-5-7(13)4-6-2-1-3-8(9(6)11)12(14)15/h1-3H,4-5H2.
What are the key properties of 1-bromo-3-(2-iodo-3-nitrophenyl)propan-2-one?
1-bromo-3-(2-iodo-3-nitrophenyl)propan-2-one has a molecular weight of 383.97 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(2-iodo-3-nitrophenyl)propan-2-one is sourced from PubChem (CID 134616362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).