1-(3,5-dibromophenyl)-2-(4-nitrophenyl)ethanone

C14H9Br2NO3 — CID 107980624

IUPAC1-(3,5-dibromophenyl)-2-(4-nitrophenyl)ethanone
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1)c1cc(Br)cc(Br)c1
InChIInChI=1S/C14H9Br2NO3/c15-11-6-10(7-12(16)8-11)14(18)5-9-1-3-13(4-2-9)17(19)20/h1-4,6-8H,5H2
InChIKeyODNJSUMNPJTTKD-UHFFFAOYSA-N
MW399.04 g/mol
LogP4.55
Rot. Bonds4

About 1-(3,5-dibromophenyl)-2-(4-nitrophenyl)ethanone

1-(3,5-dibromophenyl)-2-(4-nitrophenyl)ethanone (PubChem CID 107980624) has the molecular formula C14H9Br2NO3 and a molecular weight of 399.04 g/mol. Its IUPAC name is 1-(3,5-dibromophenyl)-2-(4-nitrophenyl)ethanone.

Molecular Properties

Compound Name1-(3,5-dibromophenyl)-2-(4-nitrophenyl)ethanone
PubChem CID107980624
Molecular FormulaC14H9Br2NO3
Molecular Weight399.04 g/mol
Exact Mass396.89
IUPAC Name1-(3,5-dibromophenyl)-2-(4-nitrophenyl)ethanone
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1)c1cc(Br)cc(Br)c1
InChIInChI=1S/C14H9Br2NO3/c15-11-6-10(7-12(16)8-11)14(18)5-9-1-3-13(4-2-9)17(19)20/h1-4,6-8H,5H2
InChIKeyODNJSUMNPJTTKD-UHFFFAOYSA-N
XLogP4.55
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.04
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-nitrophenyl)-2-[4-[4-[2-(4-nitrophenyl)-2-oxoethyl]phenyl]phenyl]ethanone
CID 159718467
3,5-dibromo-N-[(4-nitrophenyl)methyl]benzamide
CID 107980090
1-(4-fluorophenyl)-2-(4-nitrophenyl)ethanone
CID 23372647
2-(4-methylphenyl)-1-(4-nitrophenyl)ethanone
CID 61077720
potassium 2-(4-nitrophenyl)acetate
CID 15261201
1-(4-nitrophenyl)-2-pyridin-4-ylethanone
CID 14291559
1-(2-bromo-5-methylphenyl)-2-(4-nitrophenyl)ethanone
CID 81110987
2-(4-nitrophenyl)-1-(2,4,6-trimethylphenyl)ethanone
CID 61056907
1-(3-bromo-5-fluorophenyl)-2-(4-methylphenyl)ethanone
CID 61078086
3,5-dibromo-N-methyl-N-(4-nitrophenyl)benzamide
CID 103910103
1-(3-bromo-5-fluorophenyl)-2-(2-nitrophenyl)ethanone
CID 61056068
1-(2-nitrophenyl)-2-(4-nitrophenyl)ethanone
CID 12844789

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dibromophenyl)-2-(4-nitrophenyl)ethanone?
The IUPAC name of 1-(3,5-dibromophenyl)-2-(4-nitrophenyl)ethanone (CID 107980624) is 1-(3,5-dibromophenyl)-2-(4-nitrophenyl)ethanone.
What is the SMILES notation for 1-(3,5-dibromophenyl)-2-(4-nitrophenyl)ethanone?
The canonical SMILES for 1-(3,5-dibromophenyl)-2-(4-nitrophenyl)ethanone is O=C(Cc1ccc([N+](=O)[O-])cc1)c1cc(Br)cc(Br)c1.
What is the InChIKey of 1-(3,5-dibromophenyl)-2-(4-nitrophenyl)ethanone?
The InChIKey is ODNJSUMNPJTTKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Br2NO3/c15-11-6-10(7-12(16)8-11)14(18)5-9-1-3-13(4-2-9)17(19)20/h1-4,6-8H,5H2.
What are the key properties of 1-(3,5-dibromophenyl)-2-(4-nitrophenyl)ethanone?
1-(3,5-dibromophenyl)-2-(4-nitrophenyl)ethanone has a molecular weight of 399.04 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dibromophenyl)-2-(4-nitrophenyl)ethanone is sourced from PubChem (CID 107980624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).