1,5-dibromo-2-isocyanato-3-nitrobenzene

C7H2Br2N2O3 — CID 169352232

IUPAC1,5-dibromo-2-isocyanato-3-nitrobenzene
SMILESO=C=Nc1c(Br)cc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C7H2Br2N2O3/c8-4-1-5(9)7(10-3-12)6(2-4)11(13)14/h1-2H
InChIKeySBJIYBMNCXFAQE-UHFFFAOYSA-N
MW321.91 g/mol
LogP3.09
Rot. Bonds2

About 1,5-dibromo-2-isocyanato-3-nitrobenzene

1,5-dibromo-2-isocyanato-3-nitrobenzene (PubChem CID 169352232) has the molecular formula C7H2Br2N2O3 and a molecular weight of 321.91 g/mol. Its IUPAC name is 1,5-dibromo-2-isocyanato-3-nitrobenzene.

Molecular Properties

Compound Name1,5-dibromo-2-isocyanato-3-nitrobenzene
PubChem CID169352232
Molecular FormulaC7H2Br2N2O3
Molecular Weight321.91 g/mol
Exact Mass319.84
IUPAC Name1,5-dibromo-2-isocyanato-3-nitrobenzene
SMILESO=C=Nc1c(Br)cc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C7H2Br2N2O3/c8-4-1-5(9)7(10-3-12)6(2-4)11(13)14/h1-2H
InChIKeySBJIYBMNCXFAQE-UHFFFAOYSA-N
XLogP3.09
TPSA72.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.91
LogP ≤ 53.09
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-bromo-2-isocyanato-3,4-dimethyl-5-nitrobenzene
CID 169354663
1-bromo-2-isocyanato-3-nitrobenzene
CID 115044885
2-isocyanato-5-methyl-1,3-dinitrobenzene
CID 169355114
N-(2,4-dibromo-6-nitrophenyl)-1-phenylmethanimine
CID 11773531
1-bromo-5-fluoro-2-isocyanato-4-nitrobenzene
CID 169353314
1-bromo-4-fluoro-2-isocyanato-3-nitrobenzene
CID 169355686
2,4-dibromo-6-nitrobenzenesulfonamide
CID 43363665
2-isocyanato-3-nitro-5-(trifluoromethyl)benzoic acid
CID 169355626
3,5-dibromo-4-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]phenol
CID 3465048
2,2,2-tribromo-N-(2,4-dibromo-6-nitrophenyl)acetamide
CID 139788843
5-bromo-1-(difluoromethyl)-2-fluoro-3-nitrobenzene
CID 131050884
5-bromo-2-chloro-3-nitrobenzonitrile
CID 131345438

Frequently Asked Questions

What is the IUPAC name of 1,5-dibromo-2-isocyanato-3-nitrobenzene?
The IUPAC name of 1,5-dibromo-2-isocyanato-3-nitrobenzene (CID 169352232) is 1,5-dibromo-2-isocyanato-3-nitrobenzene.
What is the SMILES notation for 1,5-dibromo-2-isocyanato-3-nitrobenzene?
The canonical SMILES for 1,5-dibromo-2-isocyanato-3-nitrobenzene is O=C=Nc1c(Br)cc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 1,5-dibromo-2-isocyanato-3-nitrobenzene?
The InChIKey is SBJIYBMNCXFAQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2Br2N2O3/c8-4-1-5(9)7(10-3-12)6(2-4)11(13)14/h1-2H.
What are the key properties of 1,5-dibromo-2-isocyanato-3-nitrobenzene?
1,5-dibromo-2-isocyanato-3-nitrobenzene has a molecular weight of 321.91 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dibromo-2-isocyanato-3-nitrobenzene is sourced from PubChem (CID 169352232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).