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

C7H4BrF2NO3 — CID 99770301

IUPAC1-bromo-2,3-difluoro-4-methoxy-5-nitrobenzene
SMILESCOc1c([N+](=O)[O-])cc(Br)c(F)c1F
InChIInChI=1S/C7H4BrF2NO3/c1-14-7-4(11(12)13)2-3(8)5(9)6(7)10/h2H,1H3
InChIKeyUCQQZWAOJAPIFT-UHFFFAOYSA-N
MW268.01 g/mol
LogP2.64
Rot. Bonds2

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

1-bromo-2,3-difluoro-4-methoxy-5-nitrobenzene (PubChem CID 99770301) has the molecular formula C7H4BrF2NO3 and a molecular weight of 268.01 g/mol. Its IUPAC name is 1-bromo-2,3-difluoro-4-methoxy-5-nitrobenzene.

Molecular Properties

Compound Name1-bromo-2,3-difluoro-4-methoxy-5-nitrobenzene
PubChem CID99770301
Molecular FormulaC7H4BrF2NO3
Molecular Weight268.01 g/mol
Exact Mass266.93
IUPAC Name1-bromo-2,3-difluoro-4-methoxy-5-nitrobenzene
SMILESCOc1c([N+](=O)[O-])cc(Br)c(F)c1F
InChIInChI=1S/C7H4BrF2NO3/c1-14-7-4(11(12)13)2-3(8)5(9)6(7)10/h2H,1H3
InChIKeyUCQQZWAOJAPIFT-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_2', '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

3-bromo-1,4-difluoro-2-methoxy-5-nitrobenzene
CID 170624168
1-bromo-2,5-difluoro-4-methoxy-3-nitrobenzene
CID 170434827
3,4-difluoro-2-methoxy-5-nitroaniline
CID 118913135
1-bromo-2-methoxy-5-methyl-3-nitrobenzene;ethane
CID 166130552
5-fluoro-1,2-dimethoxy-3-nitrobenzene
CID 118807824
1-[1-(6-bromo-2-fluoro-3-methoxy-4-nitrophenyl)piperidin-4-yl]-4-methylpiperazine
CID 155239876
potassium 1-bromo-5-(dinitromethyl)-2-methoxy-3-nitrobenzene
CID 75538913
1-bromo-2-[bromo(difluoro)methoxy]-3,4-difluoro-5-nitrobenzene
CID 178163679
3-bromo-4-fluoro-2-methoxy-1-methylsulfonyl-5-nitrobenzene
CID 118612647
1-chloro-2-fluoro-3-methoxy-4-nitrobenzene
CID 130615182
3-bromo-4-methoxy-5-nitrobenzoic acid;ethane
CID 166130561
[(2R)-1-[(2,3-difluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-yl]azanium
CID 155692174

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2,3-difluoro-4-methoxy-5-nitrobenzene?
The IUPAC name of 1-bromo-2,3-difluoro-4-methoxy-5-nitrobenzene (CID 99770301) is 1-bromo-2,3-difluoro-4-methoxy-5-nitrobenzene.
What is the SMILES notation for 1-bromo-2,3-difluoro-4-methoxy-5-nitrobenzene?
The canonical SMILES for 1-bromo-2,3-difluoro-4-methoxy-5-nitrobenzene is COc1c([N+](=O)[O-])cc(Br)c(F)c1F.
What is the InChIKey of 1-bromo-2,3-difluoro-4-methoxy-5-nitrobenzene?
The InChIKey is UCQQZWAOJAPIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BrF2NO3/c1-14-7-4(11(12)13)2-3(8)5(9)6(7)10/h2H,1H3.
What are the key properties of 1-bromo-2,3-difluoro-4-methoxy-5-nitrobenzene?
1-bromo-2,3-difluoro-4-methoxy-5-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-2,3-difluoro-4-methoxy-5-nitrobenzene is sourced from PubChem (CID 99770301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).