1-bromo-2,5-difluoro-4-methoxy-3-nitrobenzene

C7H4BrF2NO3 — CID 170434827

IUPAC1-bromo-2,5-difluoro-4-methoxy-3-nitrobenzene
SMILESCOc1c(F)cc(Br)c(F)c1[N+](=O)[O-]
InChIInChI=1S/C7H4BrF2NO3/c1-14-7-4(9)2-3(8)5(10)6(7)11(12)13/h2H,1H3
InChIKeyIJPBQKIHZOEHLP-UHFFFAOYSA-N
MW268.01 g/mol
LogP2.64
Rot. Bonds2

About 1-bromo-2,5-difluoro-4-methoxy-3-nitrobenzene

1-bromo-2,5-difluoro-4-methoxy-3-nitrobenzene (PubChem CID 170434827) has the molecular formula C7H4BrF2NO3 and a molecular weight of 268.01 g/mol. Its IUPAC name is 1-bromo-2,5-difluoro-4-methoxy-3-nitrobenzene.

Molecular Properties

Compound Name1-bromo-2,5-difluoro-4-methoxy-3-nitrobenzene
PubChem CID170434827
Molecular FormulaC7H4BrF2NO3
Molecular Weight268.01 g/mol
Exact Mass266.93
IUPAC Name1-bromo-2,5-difluoro-4-methoxy-3-nitrobenzene
SMILESCOc1c(F)cc(Br)c(F)c1[N+](=O)[O-]
InChIInChI=1S/C7H4BrF2NO3/c1-14-7-4(9)2-3(8)5(10)6(7)11(12)13/h2H,1H3
InChIKeyIJPBQKIHZOEHLP-UHFFFAOYSA-N
XLogP2.64
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.01
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', '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

1-bromo-2,3-difluoro-4-methoxy-5-nitrobenzene
CID 99770301
1,3-difluoro-5-methoxy-2,4,6-trinitrobenzene
CID 156781036
3-bromo-1,4-difluoro-2-methoxy-5-nitrobenzene
CID 170624168
3-bromo-2,5-difluoro-6-nitroaniline
CID 142620682
1,3-difluoro-2-methoxy-5-nitrobenzene
CID 605060
1,2,4,5-tetrafluoro-3-methoxy-6-nitrobenzene
CID 4261372
3,5-difluoro-2-methoxy-4-nitroaniline
CID 138109611
7-fluoro-6-methoxy-5-nitro-1,4-dihydroquinoxaline-2,3-dione
CID 10682422
1-bromo-5-fluoro-3-methoxy-2-nitrobenzene
CID 122237423
(3,5-dibromo-4-methoxy-2-nitrophenyl)-pentafluoro-λ6-sulfane
CID 59642134
1-fluoro-2-methoxy-3-methyl-5-nitrobenzene
CID 131014124
1-bromo-3,4-dimethoxy-2-nitrobenzene
CID 66522885

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2,5-difluoro-4-methoxy-3-nitrobenzene?
The IUPAC name of 1-bromo-2,5-difluoro-4-methoxy-3-nitrobenzene (CID 170434827) is 1-bromo-2,5-difluoro-4-methoxy-3-nitrobenzene.
What is the SMILES notation for 1-bromo-2,5-difluoro-4-methoxy-3-nitrobenzene?
The canonical SMILES for 1-bromo-2,5-difluoro-4-methoxy-3-nitrobenzene is COc1c(F)cc(Br)c(F)c1[N+](=O)[O-].
What is the InChIKey of 1-bromo-2,5-difluoro-4-methoxy-3-nitrobenzene?
The InChIKey is IJPBQKIHZOEHLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BrF2NO3/c1-14-7-4(9)2-3(8)5(10)6(7)11(12)13/h2H,1H3.
What are the key properties of 1-bromo-2,5-difluoro-4-methoxy-3-nitrobenzene?
1-bromo-2,5-difluoro-4-methoxy-3-nitrobenzene has a molecular weight of 268.01 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2,5-difluoro-4-methoxy-3-nitrobenzene is sourced from PubChem (CID 170434827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).