1-bromo-4-fluoro-2-isocyanato-3-nitrobenzene

C7H2BrFN2O3 — CID 169355686

IUPAC1-bromo-4-fluoro-2-isocyanato-3-nitrobenzene
SMILESO=C=Nc1c(Br)ccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C7H2BrFN2O3/c8-4-1-2-5(9)7(11(13)14)6(4)10-3-12/h1-2H
InChIKeyCQFPMZBYGFRNQV-UHFFFAOYSA-N
MW261.01 g/mol
LogP2.46
Rot. Bonds2

About 1-bromo-4-fluoro-2-isocyanato-3-nitrobenzene

1-bromo-4-fluoro-2-isocyanato-3-nitrobenzene (PubChem CID 169355686) has the molecular formula C7H2BrFN2O3 and a molecular weight of 261.01 g/mol. Its IUPAC name is 1-bromo-4-fluoro-2-isocyanato-3-nitrobenzene.

Molecular Properties

Compound Name1-bromo-4-fluoro-2-isocyanato-3-nitrobenzene
PubChem CID169355686
Molecular FormulaC7H2BrFN2O3
Molecular Weight261.01 g/mol
Exact Mass259.92
IUPAC Name1-bromo-4-fluoro-2-isocyanato-3-nitrobenzene
SMILESO=C=Nc1c(Br)ccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C7H2BrFN2O3/c8-4-1-2-5(9)7(11(13)14)6(4)10-3-12/h1-2H
InChIKeyCQFPMZBYGFRNQV-UHFFFAOYSA-N
XLogP2.46
TPSA72.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.01
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', '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-fluoro-3-isocyanato-4-methyl-2-nitrobenzene
CID 171030435
1-bromo-2-isocyanato-3-nitrobenzene
CID 115044885
2-bromo-1,4-difluoro-3-nitrobenzene
CID 118807842
methyl N'-(6-bromo-3-fluoro-2-nitrophenyl)-N-cyanocarbamimidothioate
CID 169364466
1-bromo-5-fluoro-2-isocyanato-4-nitrobenzene
CID 169353314
6-bromo-3-fluoro-N-methyl-2-nitroaniline
CID 164567208
1,5-dibromo-2-isocyanato-3-nitrobenzene
CID 169352232
1-bromo-2-(difluoromethoxy)-4-fluoro-3-nitrobenzene
CID 118841609
1-(3-bromo-6-fluoro-2-nitrophenyl)ethanone
CID 130895586
1-bromo-2-isocyanato-3,4-dimethyl-5-nitrobenzene
CID 169354663
4-bromo-3-fluoro-2-nitrobenzonitrile
CID 131054278
2-bromo-4-fluoro-3-nitroaniline
CID 119019567

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-fluoro-2-isocyanato-3-nitrobenzene?
The IUPAC name of 1-bromo-4-fluoro-2-isocyanato-3-nitrobenzene (CID 169355686) is 1-bromo-4-fluoro-2-isocyanato-3-nitrobenzene.
What is the SMILES notation for 1-bromo-4-fluoro-2-isocyanato-3-nitrobenzene?
The canonical SMILES for 1-bromo-4-fluoro-2-isocyanato-3-nitrobenzene is O=C=Nc1c(Br)ccc(F)c1[N+](=O)[O-].
What is the InChIKey of 1-bromo-4-fluoro-2-isocyanato-3-nitrobenzene?
The InChIKey is CQFPMZBYGFRNQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2BrFN2O3/c8-4-1-2-5(9)7(11(13)14)6(4)10-3-12/h1-2H.
What are the key properties of 1-bromo-4-fluoro-2-isocyanato-3-nitrobenzene?
1-bromo-4-fluoro-2-isocyanato-3-nitrobenzene has a molecular weight of 261.01 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-fluoro-2-isocyanato-3-nitrobenzene is sourced from PubChem (CID 169355686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).