2-bromo-1-(4-bromo-2-methyl-6-nitrophenyl)ethanone

C9H7Br2NO3 — CID 131371990

IUPAC2-bromo-1-(4-bromo-2-methyl-6-nitrophenyl)ethanone
SMILESCc1cc(Br)cc([N+](=O)[O-])c1C(=O)CBr
InChIInChI=1S/C9H7Br2NO3/c1-5-2-6(11)3-7(12(14)15)9(5)8(13)4-10/h2-3H,4H2,1H3
InChIKeyBZCPSTFIAKIEJE-UHFFFAOYSA-N
MW336.97 g/mol
LogP3.24
Rot. Bonds3

About 2-bromo-1-(4-bromo-2-methyl-6-nitrophenyl)ethanone

2-bromo-1-(4-bromo-2-methyl-6-nitrophenyl)ethanone (PubChem CID 131371990) has the molecular formula C9H7Br2NO3 and a molecular weight of 336.97 g/mol. Its IUPAC name is 2-bromo-1-(4-bromo-2-methyl-6-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(4-bromo-2-methyl-6-nitrophenyl)ethanone
PubChem CID131371990
Molecular FormulaC9H7Br2NO3
Molecular Weight336.97 g/mol
Exact Mass334.88
IUPAC Name2-bromo-1-(4-bromo-2-methyl-6-nitrophenyl)ethanone
SMILESCc1cc(Br)cc([N+](=O)[O-])c1C(=O)CBr
InChIInChI=1S/C9H7Br2NO3/c1-5-2-6(11)3-7(12(14)15)9(5)8(13)4-10/h2-3H,4H2,1H3
InChIKeyBZCPSTFIAKIEJE-UHFFFAOYSA-N
XLogP3.24
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 ≤ 53.24
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

2-(4-bromo-2-methyl-6-nitrophenyl)-2-oxoacetic acid
CID 163353838
2-bromo-1-(2-bromo-4-methoxy-6-nitrophenyl)ethanone
CID 171007807
(4-bromo-2-methyl-6-nitrophenyl)methanol
CID 118806075
1-(5-bromo-2-methyl-3-nitrophenyl)butan-1-one
CID 121380949
1-(2-amino-4-hydroxy-6-nitrophenyl)-2-bromoethanone
CID 171023026
5-bromo-1-(bromomethyl)-3-methyl-2-nitrobenzene
CID 131076822
2-(5-bromo-2-methyl-3-nitrophenyl)acetic acid
CID 53482079
1-(4-bromo-2-methoxy-6-nitrophenyl)-2-chloroethanone
CID 171007642
5-bromo-1-methyl-3-nitro-2-(trifluoromethylsulfanyl)benzene
CID 134629398
1-(4-bromo-2-methyl-6-nitrophenoxy)-3-methylbutan-2-one
CID 79841915
5-(4-bromo-2-methyl-6-nitrophenoxy)pentan-2-one
CID 79844964
2-bromo-1-(5-bromo-2-methoxy-4-nitrophenyl)ethanone
CID 171007933

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(4-bromo-2-methyl-6-nitrophenyl)ethanone?
The IUPAC name of 2-bromo-1-(4-bromo-2-methyl-6-nitrophenyl)ethanone (CID 131371990) is 2-bromo-1-(4-bromo-2-methyl-6-nitrophenyl)ethanone.
What is the SMILES notation for 2-bromo-1-(4-bromo-2-methyl-6-nitrophenyl)ethanone?
The canonical SMILES for 2-bromo-1-(4-bromo-2-methyl-6-nitrophenyl)ethanone is Cc1cc(Br)cc([N+](=O)[O-])c1C(=O)CBr.
What is the InChIKey of 2-bromo-1-(4-bromo-2-methyl-6-nitrophenyl)ethanone?
The InChIKey is BZCPSTFIAKIEJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Br2NO3/c1-5-2-6(11)3-7(12(14)15)9(5)8(13)4-10/h2-3H,4H2,1H3.
What are the key properties of 2-bromo-1-(4-bromo-2-methyl-6-nitrophenyl)ethanone?
2-bromo-1-(4-bromo-2-methyl-6-nitrophenyl)ethanone has a molecular weight of 336.97 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(4-bromo-2-methyl-6-nitrophenyl)ethanone is sourced from PubChem (CID 131371990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).