4-Bromophenyl isocyanate

C7H4BrNO — CID 75609

IUPAC1-bromo-4-isocyanatobenzene
SMILESC1=CC(=CC=C1N=C=O)Br
InChIInChI=1S/C7H4BrNO/c8-6-1-3-7(4-2-6)9-5-10/h1-4H
InChIKeyCZQIJQFTRGDODI-UHFFFAOYSA-N
MW198.02 g/mol
LogP3.40
Rot. Bonds1

About 4-Bromophenyl isocyanate

4-Bromophenyl isocyanate (PubChem CID 75609) has the molecular formula C7H4BrNO and a molecular weight of 198.02 g/mol. Its IUPAC name is 1-bromo-4-isocyanatobenzene.

Molecular Properties

Compound Name4-Bromophenyl isocyanate
PubChem CID75609
Molecular FormulaC7H4BrNO
Molecular Weight198.02 g/mol
Exact Mass196.95
IUPAC Name1-bromo-4-isocyanatobenzene
SMILESC1=CC(=CC=C1N=C=O)Br
InChIInChI=1S/C7H4BrNO/c8-6-1-3-7(4-2-6)9-5-10/h1-4H
InChIKeyCZQIJQFTRGDODI-UHFFFAOYSA-N
XLogP3.40
TPSA29.40 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity146

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.02
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-Bromophenyl isocyanate?
The IUPAC name of 4-Bromophenyl isocyanate (CID 75609) is 1-bromo-4-isocyanatobenzene.
What is the SMILES notation for 4-Bromophenyl isocyanate?
The canonical SMILES for 4-Bromophenyl isocyanate is C1=CC(=CC=C1N=C=O)Br.
What is the InChIKey of 4-Bromophenyl isocyanate?
The InChIKey is CZQIJQFTRGDODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BrNO/c8-6-1-3-7(4-2-6)9-5-10/h1-4H.
What are the key properties of 4-Bromophenyl isocyanate?
4-Bromophenyl isocyanate has a molecular weight of 198.02 g/mol, XLogP of 3.40, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-Bromophenyl isocyanate is sourced from PubChem (CID 75609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).