1-bromo-5-fluoro-4-iodo-2-methyl-3-nitrobenzene

C7H4BrFINO2 — CID 87222672

IUPAC1-bromo-5-fluoro-4-iodo-2-methyl-3-nitrobenzene
SMILESCc1c(Br)cc(F)c(I)c1[N+](=O)[O-]
InChIInChI=1S/C7H4BrFINO2/c1-3-4(8)2-5(9)6(10)7(3)11(12)13/h2H,1H3
InChIKeyRZIKOPUZCBULHX-UHFFFAOYSA-N
MW359.92 g/mol
LogP3.41
Rot. Bonds1

About 1-bromo-5-fluoro-4-iodo-2-methyl-3-nitrobenzene

1-bromo-5-fluoro-4-iodo-2-methyl-3-nitrobenzene (PubChem CID 87222672) has the molecular formula C7H4BrFINO2 and a molecular weight of 359.92 g/mol. Its IUPAC name is 1-bromo-5-fluoro-4-iodo-2-methyl-3-nitrobenzene.

Molecular Properties

Compound Name1-bromo-5-fluoro-4-iodo-2-methyl-3-nitrobenzene
PubChem CID87222672
Molecular FormulaC7H4BrFINO2
Molecular Weight359.92 g/mol
Exact Mass358.85
IUPAC Name1-bromo-5-fluoro-4-iodo-2-methyl-3-nitrobenzene
SMILESCc1c(Br)cc(F)c(I)c1[N+](=O)[O-]
InChIInChI=1S/C7H4BrFINO2/c1-3-4(8)2-5(9)6(10)7(3)11(12)13/h2H,1H3
InChIKeyRZIKOPUZCBULHX-UHFFFAOYSA-N
XLogP3.41
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.92
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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

4-bromo-6-fluoro-3-methyl-2-nitroaniline
CID 130562796
1-bromo-2,3,5-trimethyl-4-nitrobenzene
CID 175398096
methyl 5-bromo-2-fluoro-4-methyl-3-nitrobenzoate
CID 134818579
3-bromo-2,5-difluoro-6-nitroaniline
CID 142620682
2,4-dibromo-1,5-difluoro-3-nitrobenzene
CID 56973647
1-bromo-2,5-difluoro-4-methoxy-3-nitrobenzene
CID 170434827
1,2,3-triiodo-4,6-dimethyl-5-nitrobenzene
CID 139820318
5-bromo-2-hydroxy-4-methyl-3-nitrobenzaldehyde
CID 7172106
2-amino-6-bromo-4-fluoro-3-nitrophenol
CID 90409818
5-iodo-1,3-dimethyl-2-nitrobenzene
CID 11311944
2-bromo-1,4-difluoro-3-nitrobenzene
CID 118807842
1,2,4-trifluoro-5-methyl-3-nitrobenzene
CID 23616418

Frequently Asked Questions

What is the IUPAC name of 1-bromo-5-fluoro-4-iodo-2-methyl-3-nitrobenzene?
The IUPAC name of 1-bromo-5-fluoro-4-iodo-2-methyl-3-nitrobenzene (CID 87222672) is 1-bromo-5-fluoro-4-iodo-2-methyl-3-nitrobenzene.
What is the SMILES notation for 1-bromo-5-fluoro-4-iodo-2-methyl-3-nitrobenzene?
The canonical SMILES for 1-bromo-5-fluoro-4-iodo-2-methyl-3-nitrobenzene is Cc1c(Br)cc(F)c(I)c1[N+](=O)[O-].
What is the InChIKey of 1-bromo-5-fluoro-4-iodo-2-methyl-3-nitrobenzene?
The InChIKey is RZIKOPUZCBULHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BrFINO2/c1-3-4(8)2-5(9)6(10)7(3)11(12)13/h2H,1H3.
What are the key properties of 1-bromo-5-fluoro-4-iodo-2-methyl-3-nitrobenzene?
1-bromo-5-fluoro-4-iodo-2-methyl-3-nitrobenzene has a molecular weight of 359.92 g/mol, XLogP of 3.41, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-5-fluoro-4-iodo-2-methyl-3-nitrobenzene is sourced from PubChem (CID 87222672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).