1-(3,6-dibromo-2-nitrophenyl)ethanone

C8H5Br2NO3 — CID 171005207

IUPAC1-(3,6-dibromo-2-nitrophenyl)ethanone
SMILESCC(=O)c1c(Br)ccc(Br)c1[N+](=O)[O-]
InChIInChI=1S/C8H5Br2NO3/c1-4(12)7-5(9)2-3-6(10)8(7)11(13)14/h2-3H,1H3
InChIKeyFSWQBNUXFMQUMZ-UHFFFAOYSA-N
MW322.94 g/mol
LogP3.32
Rot. Bonds2

About 1-(3,6-dibromo-2-nitrophenyl)ethanone

1-(3,6-dibromo-2-nitrophenyl)ethanone (PubChem CID 171005207) has the molecular formula C8H5Br2NO3 and a molecular weight of 322.94 g/mol. Its IUPAC name is 1-(3,6-dibromo-2-nitrophenyl)ethanone.

Molecular Properties

Compound Name1-(3,6-dibromo-2-nitrophenyl)ethanone
PubChem CID171005207
Molecular FormulaC8H5Br2NO3
Molecular Weight322.94 g/mol
Exact Mass320.86
IUPAC Name1-(3,6-dibromo-2-nitrophenyl)ethanone
SMILESCC(=O)c1c(Br)ccc(Br)c1[N+](=O)[O-]
InChIInChI=1S/C8H5Br2NO3/c1-4(12)7-5(9)2-3-6(10)8(7)11(13)14/h2-3H,1H3
InChIKeyFSWQBNUXFMQUMZ-UHFFFAOYSA-N
XLogP3.32
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.94
LogP ≤ 53.32
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-(3-bromo-6-fluoro-2-nitrophenyl)ethanone
CID 130895586
1-(6-bromo-2-chloro-3-nitrophenyl)ethanone
CID 131490838
2-acetyl-3-bromo-6-nitrobenzaldehyde
CID 171003778
6-bromo-3-methyl-2-nitrobenzoyl chloride
CID 130787895
1-(3,6-difluoro-2-nitrophenyl)ethanone
CID 130953642
1,2,4-tribromo-3-nitrobenzene
CID 118837685
1-(6-iodo-3-methyl-2-nitrophenyl)ethanone
CID 171016530
(3-bromo-6-methyl-2-nitrophenyl)methanol
CID 130776681
1-(2-bromo-4-fluoro-3-nitrophenyl)ethanone
CID 119023442
1-(3-bromo-5-hydroxy-4-nitrophenyl)ethanone
CID 171007181
1-(2-bromo-4-methyl-3-nitrophenyl)ethanone
CID 131168853
3-bromo-6-methyl-2-nitroaniline
CID 84726344

Frequently Asked Questions

What is the IUPAC name of 1-(3,6-dibromo-2-nitrophenyl)ethanone?
The IUPAC name of 1-(3,6-dibromo-2-nitrophenyl)ethanone (CID 171005207) is 1-(3,6-dibromo-2-nitrophenyl)ethanone.
What is the SMILES notation for 1-(3,6-dibromo-2-nitrophenyl)ethanone?
The canonical SMILES for 1-(3,6-dibromo-2-nitrophenyl)ethanone is CC(=O)c1c(Br)ccc(Br)c1[N+](=O)[O-].
What is the InChIKey of 1-(3,6-dibromo-2-nitrophenyl)ethanone?
The InChIKey is FSWQBNUXFMQUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Br2NO3/c1-4(12)7-5(9)2-3-6(10)8(7)11(13)14/h2-3H,1H3.
What are the key properties of 1-(3,6-dibromo-2-nitrophenyl)ethanone?
1-(3,6-dibromo-2-nitrophenyl)ethanone has a molecular weight of 322.94 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,6-dibromo-2-nitrophenyl)ethanone is sourced from PubChem (CID 171005207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).