2-bromo-1-(difluoromethoxy)-3-methyl-5-nitrobenzene

C8H6BrF2NO3 — CID 118995767

IUPAC2-bromo-1-(difluoromethoxy)-3-methyl-5-nitrobenzene
SMILESCc1cc([N+](=O)[O-])cc(OC(F)F)c1Br
InChIInChI=1S/C8H6BrF2NO3/c1-4-2-5(12(13)14)3-6(7(4)9)15-8(10)11/h2-3,8H,1H3
InChIKeyOAVPJHQFTCXHFA-UHFFFAOYSA-N
MW282.04 g/mol
LogP3.27
Rot. Bonds3

About 2-bromo-1-(difluoromethoxy)-3-methyl-5-nitrobenzene

2-bromo-1-(difluoromethoxy)-3-methyl-5-nitrobenzene (PubChem CID 118995767) has the molecular formula C8H6BrF2NO3 and a molecular weight of 282.04 g/mol. Its IUPAC name is 2-bromo-1-(difluoromethoxy)-3-methyl-5-nitrobenzene.

Molecular Properties

Compound Name2-bromo-1-(difluoromethoxy)-3-methyl-5-nitrobenzene
PubChem CID118995767
Molecular FormulaC8H6BrF2NO3
Molecular Weight282.04 g/mol
Exact Mass280.95
IUPAC Name2-bromo-1-(difluoromethoxy)-3-methyl-5-nitrobenzene
SMILESCc1cc([N+](=O)[O-])cc(OC(F)F)c1Br
InChIInChI=1S/C8H6BrF2NO3/c1-4-2-5(12(13)14)3-6(7(4)9)15-8(10)11/h2-3,8H,1H3
InChIKeyOAVPJHQFTCXHFA-UHFFFAOYSA-N
XLogP3.27
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.04
LogP ≤ 53.27
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

2-bromo-3-(difluoromethoxy)-5-nitropyridine
CID 130863918
3-(difluoromethoxy)-2-fluoro-5-nitrobenzaldehyde
CID 171031916
5-bromo-1-(difluoromethoxy)-2-methyl-3-nitrobenzene
CID 118805782
5-bromo-2-(difluoromethoxy)-1-methyl-3-nitrobenzene
CID 121227916
2-(difluoromethoxy)-4-nitrophenol
CID 118799292
1-[2-amino-6-(difluoromethoxy)-4-nitrophenyl]ethanone
CID 171034000
2,4-dibromo-1-methoxy-5-methyl-3-nitrobenzene
CID 165349415
1,2-dibromo-4-(difluoromethoxy)-5-nitrobenzene
CID 118802196
3-(difluoromethoxy)-5-methyl-2-nitrobenzaldehyde
CID 171032274
2-bromo-6-(difluoromethoxy)-4-nitropyridine
CID 119019004
1-bromo-1-[2-(difluoromethoxy)-4-nitrophenyl]propan-2-one
CID 134615676
2-chloro-3-(difluoromethoxy)-5-nitrobenzoic acid
CID 171005265

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(difluoromethoxy)-3-methyl-5-nitrobenzene?
The IUPAC name of 2-bromo-1-(difluoromethoxy)-3-methyl-5-nitrobenzene (CID 118995767) is 2-bromo-1-(difluoromethoxy)-3-methyl-5-nitrobenzene.
What is the SMILES notation for 2-bromo-1-(difluoromethoxy)-3-methyl-5-nitrobenzene?
The canonical SMILES for 2-bromo-1-(difluoromethoxy)-3-methyl-5-nitrobenzene is Cc1cc([N+](=O)[O-])cc(OC(F)F)c1Br.
What is the InChIKey of 2-bromo-1-(difluoromethoxy)-3-methyl-5-nitrobenzene?
The InChIKey is OAVPJHQFTCXHFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrF2NO3/c1-4-2-5(12(13)14)3-6(7(4)9)15-8(10)11/h2-3,8H,1H3.
What are the key properties of 2-bromo-1-(difluoromethoxy)-3-methyl-5-nitrobenzene?
2-bromo-1-(difluoromethoxy)-3-methyl-5-nitrobenzene has a molecular weight of 282.04 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(difluoromethoxy)-3-methyl-5-nitrobenzene is sourced from PubChem (CID 118995767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).