1-bromo-2-isocyanato-3-nitrobenzene

C7H3BrN2O3 — CID 115044885

IUPAC1-bromo-2-isocyanato-3-nitrobenzene
SMILESO=C=Nc1c(Br)cccc1[N+](=O)[O-]
InChIInChI=1S/C7H3BrN2O3/c8-5-2-1-3-6(10(12)13)7(5)9-4-11/h1-3H
InChIKeyICPBPDIQSHBWCC-UHFFFAOYSA-N
MW243.02 g/mol
LogP2.32
Rot. Bonds2

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

1-bromo-2-isocyanato-3-nitrobenzene (PubChem CID 115044885) has the molecular formula C7H3BrN2O3 and a molecular weight of 243.02 g/mol. Its IUPAC name is 1-bromo-2-isocyanato-3-nitrobenzene.

Molecular Properties

Compound Name1-bromo-2-isocyanato-3-nitrobenzene
PubChem CID115044885
Molecular FormulaC7H3BrN2O3
Molecular Weight243.02 g/mol
Exact Mass241.93
IUPAC Name1-bromo-2-isocyanato-3-nitrobenzene
SMILESO=C=Nc1c(Br)cccc1[N+](=O)[O-]
InChIInChI=1S/C7H3BrN2O3/c8-5-2-1-3-6(10(12)13)7(5)9-4-11/h1-3H
InChIKeyICPBPDIQSHBWCC-UHFFFAOYSA-N
XLogP2.32
TPSA72.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.02
LogP ≤ 52.32
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

1,5-dibromo-2-isocyanato-3-nitrobenzene
CID 169352232
1-bromo-4-fluoro-2-isocyanato-3-nitrobenzene
CID 169355686
1-bromo-2-nitrobenzene
CID 158366116
1-bromo-2-isocyanato-3,4-dimethyl-5-nitrobenzene
CID 169354663
1-bromo-2-chloro-3-nitrobenzene
CID 22736053
1-(2-bromo-6-nitrophenyl)-N,N-dimethylmethanamine
CID 165469208
1-bromo-2-nitrobenzene;ethane
CID 91072043
1-chloro-3-isocyanato-2-methyl-4-nitrobenzene
CID 171030197
2-isocyanato-5-methyl-1,3-dinitrobenzene
CID 169355114
4-isocyanato-5-nitro-2,1,3-benzoxadiazole
CID 169355483
1-bromo-5-fluoro-2-isocyanato-4-nitrobenzene
CID 169353314
1-(4-isocyanatophenyl)-2-nitrobenzene
CID 87202293

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-isocyanato-3-nitrobenzene?
The IUPAC name of 1-bromo-2-isocyanato-3-nitrobenzene (CID 115044885) is 1-bromo-2-isocyanato-3-nitrobenzene.
What is the SMILES notation for 1-bromo-2-isocyanato-3-nitrobenzene?
The canonical SMILES for 1-bromo-2-isocyanato-3-nitrobenzene is O=C=Nc1c(Br)cccc1[N+](=O)[O-].
What is the InChIKey of 1-bromo-2-isocyanato-3-nitrobenzene?
The InChIKey is ICPBPDIQSHBWCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3BrN2O3/c8-5-2-1-3-6(10(12)13)7(5)9-4-11/h1-3H.
What are the key properties of 1-bromo-2-isocyanato-3-nitrobenzene?
1-bromo-2-isocyanato-3-nitrobenzene has a molecular weight of 243.02 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-isocyanato-3-nitrobenzene is sourced from PubChem (CID 115044885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).