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

C8H6BrF2NO3 — CID 121227916

IUPAC5-bromo-2-(difluoromethoxy)-1-methyl-3-nitrobenzene
SMILESCc1cc(Br)cc([N+](=O)[O-])c1OC(F)F
InChIInChI=1S/C8H6BrF2NO3/c1-4-2-5(9)3-6(12(13)14)7(4)15-8(10)11/h2-3,8H,1H3
InChIKeyMQIAAHIGJICMME-UHFFFAOYSA-N
MW282.04 g/mol
LogP3.27
Rot. Bonds3

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

5-bromo-2-(difluoromethoxy)-1-methyl-3-nitrobenzene (PubChem CID 121227916) has the molecular formula C8H6BrF2NO3 and a molecular weight of 282.04 g/mol. Its IUPAC name is 5-bromo-2-(difluoromethoxy)-1-methyl-3-nitrobenzene.

Molecular Properties

Compound Name5-bromo-2-(difluoromethoxy)-1-methyl-3-nitrobenzene
PubChem CID121227916
Molecular FormulaC8H6BrF2NO3
Molecular Weight282.04 g/mol
Exact Mass280.95
IUPAC Name5-bromo-2-(difluoromethoxy)-1-methyl-3-nitrobenzene
SMILESCc1cc(Br)cc([N+](=O)[O-])c1OC(F)F
InChIInChI=1S/C8H6BrF2NO3/c1-4-2-5(9)3-6(12(13)14)7(4)15-8(10)11/h2-3,8H,1H3
InChIKeyMQIAAHIGJICMME-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

5-bromo-1-(difluoromethoxy)-2-methyl-3-nitrobenzene
CID 118805782
2-(4-bromo-2-methyl-6-nitrophenoxy)propanehydrazide
CID 79844395
5-bromo-2-ethenoxy-1-methyl-3-nitrobenzene
CID 79842105
1-(4-bromo-2-methyl-6-nitrophenoxy)propan-2-amine
CID 102689396
4-bromo-2-(difluoromethoxy)-3-methyl-6-nitroaniline
CID 156905294
1-(4-bromo-2-methyl-6-nitrophenoxy)-3-methylbutan-2-one
CID 79841915
5-bromo-2-(2,2-diethoxyethoxy)-1-methyl-3-nitrobenzene
CID 79842583
2-amino-3-(4-bromo-2-methyl-6-nitrophenoxy)propanoic acid
CID 79844114
5-bromo-2-[2-(bromomethyl)-3,3-dimethylbutoxy]-1-methyl-3-nitrobenzene
CID 79844931
5-bromo-2-[(4-bromo-2-fluorophenyl)methoxy]-1-methyl-3-nitrobenzene
CID 79844533
5-(4-bromo-2-methyl-6-nitrophenoxy)pentan-2-one
CID 79844964
2-(4-bromo-2-methyl-6-nitrophenoxy)cyclopentan-1-ol
CID 79843253

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(difluoromethoxy)-1-methyl-3-nitrobenzene?
The IUPAC name of 5-bromo-2-(difluoromethoxy)-1-methyl-3-nitrobenzene (CID 121227916) is 5-bromo-2-(difluoromethoxy)-1-methyl-3-nitrobenzene.
What is the SMILES notation for 5-bromo-2-(difluoromethoxy)-1-methyl-3-nitrobenzene?
The canonical SMILES for 5-bromo-2-(difluoromethoxy)-1-methyl-3-nitrobenzene is Cc1cc(Br)cc([N+](=O)[O-])c1OC(F)F.
What is the InChIKey of 5-bromo-2-(difluoromethoxy)-1-methyl-3-nitrobenzene?
The InChIKey is MQIAAHIGJICMME-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrF2NO3/c1-4-2-5(9)3-6(12(13)14)7(4)15-8(10)11/h2-3,8H,1H3.
What are the key properties of 5-bromo-2-(difluoromethoxy)-1-methyl-3-nitrobenzene?
5-bromo-2-(difluoromethoxy)-1-methyl-3-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 5-bromo-2-(difluoromethoxy)-1-methyl-3-nitrobenzene is sourced from PubChem (CID 121227916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).