1-bromo-5-fluoro-2-isocyanato-4-nitrobenzene

C7H2BrFN2O3 — CID 169353314

IUPAC1-bromo-5-fluoro-2-isocyanato-4-nitrobenzene
SMILESO=C=Nc1cc([N+](=O)[O-])c(F)cc1Br
InChIInChI=1S/C7H2BrFN2O3/c8-4-1-5(9)7(11(13)14)2-6(4)10-3-12/h1-2H
InChIKeyPJMZWQLEJJNDNM-UHFFFAOYSA-N
MW261.01 g/mol
LogP2.46
Rot. Bonds2

About 1-bromo-5-fluoro-2-isocyanato-4-nitrobenzene

1-bromo-5-fluoro-2-isocyanato-4-nitrobenzene (PubChem CID 169353314) has the molecular formula C7H2BrFN2O3 and a molecular weight of 261.01 g/mol. Its IUPAC name is 1-bromo-5-fluoro-2-isocyanato-4-nitrobenzene.

Molecular Properties

Compound Name1-bromo-5-fluoro-2-isocyanato-4-nitrobenzene
PubChem CID169353314
Molecular FormulaC7H2BrFN2O3
Molecular Weight261.01 g/mol
Exact Mass259.92
IUPAC Name1-bromo-5-fluoro-2-isocyanato-4-nitrobenzene
SMILESO=C=Nc1cc([N+](=O)[O-])c(F)cc1Br
InChIInChI=1S/C7H2BrFN2O3/c8-4-1-5(9)7(11(13)14)2-6(4)10-3-12/h1-2H
InChIKeyPJMZWQLEJJNDNM-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'}

Analyze 1-bromo-5-fluoro-2-isocyanato-4-nitrobenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

sodium;1-bromo-2-chloro-5-fluoro-4-nitrobenzene;methanolate
CID 67469276
1,4-difluoro-2,5-dinitrobenzene
CID 14951568
2-bromo-5-fluoro-4-nitroaniline
CID 57488513
2-bromo-5-fluoro-4-nitrophenol
CID 66598465
1,4-difluoro-2-isothiocyanato-5-nitrobenzene
CID 22748331
1,5-dibromo-2-isocyanato-3-nitrobenzene
CID 169352232
1-bromo-4-fluoro-2-isocyanato-3-nitrobenzene
CID 169355686
1-bromo-2-isocyanato-3,4-dimethyl-5-nitrobenzene
CID 169354663
1-bromo-2-[2-[2-(2-bromo-4-fluoro-5-nitrophenyl)propan-2-yloxy]propan-2-yl]-5-fluoro-4-nitrobenzene
CID 140989597
1-bromo-2-ethoxy-5-fluoro-4-nitrobenzene
CID 13281435
2-isocyanato-1-nitro-4-(trifluoromethyl)benzene
CID 169353904
1-bromo-2-isocyanato-3-nitrobenzene
CID 115044885

Frequently Asked Questions

What is the IUPAC name of 1-bromo-5-fluoro-2-isocyanato-4-nitrobenzene?
The IUPAC name of 1-bromo-5-fluoro-2-isocyanato-4-nitrobenzene (CID 169353314) is 1-bromo-5-fluoro-2-isocyanato-4-nitrobenzene.
What is the SMILES notation for 1-bromo-5-fluoro-2-isocyanato-4-nitrobenzene?
The canonical SMILES for 1-bromo-5-fluoro-2-isocyanato-4-nitrobenzene is O=C=Nc1cc([N+](=O)[O-])c(F)cc1Br.
What is the InChIKey of 1-bromo-5-fluoro-2-isocyanato-4-nitrobenzene?
The InChIKey is PJMZWQLEJJNDNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2BrFN2O3/c8-4-1-5(9)7(11(13)14)2-6(4)10-3-12/h1-2H.
What are the key properties of 1-bromo-5-fluoro-2-isocyanato-4-nitrobenzene?
1-bromo-5-fluoro-2-isocyanato-4-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-5-fluoro-2-isocyanato-4-nitrobenzene is sourced from PubChem (CID 169353314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).