1,2-dibromo-4-(difluoromethoxy)-5-nitrobenzene

C7H3Br2F2NO3 — CID 118802196

IUPAC1,2-dibromo-4-(difluoromethoxy)-5-nitrobenzene
SMILESO=[N+]([O-])c1cc(Br)c(Br)cc1OC(F)F
InChIInChI=1S/C7H3Br2F2NO3/c8-3-1-5(12(13)14)6(2-4(3)9)15-7(10)11/h1-2,7H
InChIKeyIFMNLEZHNFPOKT-UHFFFAOYSA-N
MW346.91 g/mol
LogP3.72
Rot. Bonds3

About 1,2-dibromo-4-(difluoromethoxy)-5-nitrobenzene

1,2-dibromo-4-(difluoromethoxy)-5-nitrobenzene (PubChem CID 118802196) has the molecular formula C7H3Br2F2NO3 and a molecular weight of 346.91 g/mol. Its IUPAC name is 1,2-dibromo-4-(difluoromethoxy)-5-nitrobenzene.

Molecular Properties

Compound Name1,2-dibromo-4-(difluoromethoxy)-5-nitrobenzene
PubChem CID118802196
Molecular FormulaC7H3Br2F2NO3
Molecular Weight346.91 g/mol
Exact Mass344.84
IUPAC Name1,2-dibromo-4-(difluoromethoxy)-5-nitrobenzene
SMILESO=[N+]([O-])c1cc(Br)c(Br)cc1OC(F)F
InChIInChI=1S/C7H3Br2F2NO3/c8-3-1-5(12(13)14)6(2-4(3)9)15-7(10)11/h1-2,7H
InChIKeyIFMNLEZHNFPOKT-UHFFFAOYSA-N
XLogP3.72
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.91
LogP ≤ 53.72
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-(difluoromethoxy)-4,5-difluoro-2-nitrobenzene
CID 118835888
5-bromo-1-(difluoromethoxy)-2-methyl-3-nitrobenzene
CID 118805782
4-bromo-2-(difluoromethoxy)-3-methyl-6-nitroaniline
CID 156905294
4-bromo-2-(difluoromethoxy)-5-nitropyridine
CID 118800660
1-bromo-2,4,5-trinitrobenzene
CID 13333986
1-[2-chloro-4-(difluoromethoxy)-5-nitrophenyl]ethanone
CID 171006601
1-[5-(difluoromethoxy)-2-ethyl-4-nitrophenyl]ethanone
CID 171031781
1-bromo-3-(difluoromethoxy)-2-fluoro-4-nitrobenzene
CID 118813557
5-amino-2-(difluoromethoxy)-4-nitrobenzoic acid
CID 66765408
2-bromo-3-(difluoromethoxy)-5-nitropyridine
CID 130863918
1-chloro-5-(difluoromethoxy)-4-methyl-2-nitrobenzene
CID 118850656
5-bromo-2-(difluoromethoxy)-1-methyl-3-nitrobenzene
CID 121227916

Frequently Asked Questions

What is the IUPAC name of 1,2-dibromo-4-(difluoromethoxy)-5-nitrobenzene?
The IUPAC name of 1,2-dibromo-4-(difluoromethoxy)-5-nitrobenzene (CID 118802196) is 1,2-dibromo-4-(difluoromethoxy)-5-nitrobenzene.
What is the SMILES notation for 1,2-dibromo-4-(difluoromethoxy)-5-nitrobenzene?
The canonical SMILES for 1,2-dibromo-4-(difluoromethoxy)-5-nitrobenzene is O=[N+]([O-])c1cc(Br)c(Br)cc1OC(F)F.
What is the InChIKey of 1,2-dibromo-4-(difluoromethoxy)-5-nitrobenzene?
The InChIKey is IFMNLEZHNFPOKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3Br2F2NO3/c8-3-1-5(12(13)14)6(2-4(3)9)15-7(10)11/h1-2,7H.
What are the key properties of 1,2-dibromo-4-(difluoromethoxy)-5-nitrobenzene?
1,2-dibromo-4-(difluoromethoxy)-5-nitrobenzene has a molecular weight of 346.91 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dibromo-4-(difluoromethoxy)-5-nitrobenzene is sourced from PubChem (CID 118802196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).