1-bromo-1-(4-bromo-2-nitrophenyl)propan-2-one

C9H7Br2NO3 — CID 131270198

IUPAC1-bromo-1-(4-bromo-2-nitrophenyl)propan-2-one
SMILESCC(=O)C(Br)c1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C9H7Br2NO3/c1-5(13)9(11)7-3-2-6(10)4-8(7)12(14)15/h2-4,9H,1H3
InChIKeyJQWPGMQQXWSJFV-UHFFFAOYSA-N
MW336.97 g/mol
LogP3.38
Rot. Bonds3

About 1-bromo-1-(4-bromo-2-nitrophenyl)propan-2-one

1-bromo-1-(4-bromo-2-nitrophenyl)propan-2-one (PubChem CID 131270198) has the molecular formula C9H7Br2NO3 and a molecular weight of 336.97 g/mol. Its IUPAC name is 1-bromo-1-(4-bromo-2-nitrophenyl)propan-2-one.

Molecular Properties

Compound Name1-bromo-1-(4-bromo-2-nitrophenyl)propan-2-one
PubChem CID131270198
Molecular FormulaC9H7Br2NO3
Molecular Weight336.97 g/mol
Exact Mass334.88
IUPAC Name1-bromo-1-(4-bromo-2-nitrophenyl)propan-2-one
SMILESCC(=O)C(Br)c1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C9H7Br2NO3/c1-5(13)9(11)7-3-2-6(10)4-8(7)12(14)15/h2-4,9H,1H3
InChIKeyJQWPGMQQXWSJFV-UHFFFAOYSA-N
XLogP3.38
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.97
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

3-(4-bromo-2-nitrophenyl)pentan-2-one
CID 63196565
1-(4-bromo-2-nitrophenyl)ethyl acetate
CID 174400774
(2R)-2-(4-bromo-2-nitrophenyl)-2-hydroxyacetic acid
CID 131418621
(2S)-2-amino-2-(4-bromo-2-nitrophenyl)ethanol
CID 66515400
3-(5-bromo-2-nitrophenyl)pentan-2-one
CID 65342230
(1S)-1-(4-bromo-2-nitrophenyl)ethane-1,2-diamine
CID 131190762
1-(4-bromo-2-nitrophenyl)propane-1,2,3-triol
CID 170818974
1-bromo-1-(2-iodo-4-nitrophenyl)propan-2-one
CID 131279922
3-[(4-bromo-2-nitrophenyl)methyl]-4-methylpentan-2-one
CID 114381956
2-(1-bromo-2-oxopropyl)-5-nitrobenzoic acid
CID 170837330
(5-bromo-2-nitro-N-propan-2-ylanilino) acetate
CID 57124480
(1S)-1-(5-bromo-2-methylphenyl)-1-(2-nitrophenoxy)propan-2-one
CID 59104524

Frequently Asked Questions

What is the IUPAC name of 1-bromo-1-(4-bromo-2-nitrophenyl)propan-2-one?
The IUPAC name of 1-bromo-1-(4-bromo-2-nitrophenyl)propan-2-one (CID 131270198) is 1-bromo-1-(4-bromo-2-nitrophenyl)propan-2-one.
What is the SMILES notation for 1-bromo-1-(4-bromo-2-nitrophenyl)propan-2-one?
The canonical SMILES for 1-bromo-1-(4-bromo-2-nitrophenyl)propan-2-one is CC(=O)C(Br)c1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 1-bromo-1-(4-bromo-2-nitrophenyl)propan-2-one?
The InChIKey is JQWPGMQQXWSJFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Br2NO3/c1-5(13)9(11)7-3-2-6(10)4-8(7)12(14)15/h2-4,9H,1H3.
What are the key properties of 1-bromo-1-(4-bromo-2-nitrophenyl)propan-2-one?
1-bromo-1-(4-bromo-2-nitrophenyl)propan-2-one has a molecular weight of 336.97 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-1-(4-bromo-2-nitrophenyl)propan-2-one is sourced from PubChem (CID 131270198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).