1-bromo-2,5-dichloro-3-isocyanatobenzene

C7H2BrCl2NO — CID 169354684

IUPAC1-bromo-2,5-dichloro-3-isocyanatobenzene
SMILESO=C=Nc1cc(Cl)cc(Br)c1Cl
InChIInChI=1S/C7H2BrCl2NO/c8-5-1-4(9)2-6(7(5)10)11-3-12/h1-2H
InChIKeySIKSIIPBKIVPSL-UHFFFAOYSA-N
MW266.91 g/mol
LogP3.72
Rot. Bonds1

About 1-bromo-2,5-dichloro-3-isocyanatobenzene

1-bromo-2,5-dichloro-3-isocyanatobenzene (PubChem CID 169354684) has the molecular formula C7H2BrCl2NO and a molecular weight of 266.91 g/mol. Its IUPAC name is 1-bromo-2,5-dichloro-3-isocyanatobenzene.

Molecular Properties

Compound Name1-bromo-2,5-dichloro-3-isocyanatobenzene
PubChem CID169354684
Molecular FormulaC7H2BrCl2NO
Molecular Weight266.91 g/mol
Exact Mass264.87
IUPAC Name1-bromo-2,5-dichloro-3-isocyanatobenzene
SMILESO=C=Nc1cc(Cl)cc(Br)c1Cl
InChIInChI=1S/C7H2BrCl2NO/c8-5-1-4(9)2-6(7(5)10)11-3-12/h1-2H
InChIKeySIKSIIPBKIVPSL-UHFFFAOYSA-N
XLogP3.72
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.91
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'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 1-bromo-2,5-dichloro-3-isocyanatobenzene?
The IUPAC name of 1-bromo-2,5-dichloro-3-isocyanatobenzene (CID 169354684) is 1-bromo-2,5-dichloro-3-isocyanatobenzene.
What is the SMILES notation for 1-bromo-2,5-dichloro-3-isocyanatobenzene?
The canonical SMILES for 1-bromo-2,5-dichloro-3-isocyanatobenzene is O=C=Nc1cc(Cl)cc(Br)c1Cl.
What is the InChIKey of 1-bromo-2,5-dichloro-3-isocyanatobenzene?
The InChIKey is SIKSIIPBKIVPSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2BrCl2NO/c8-5-1-4(9)2-6(7(5)10)11-3-12/h1-2H.
What are the key properties of 1-bromo-2,5-dichloro-3-isocyanatobenzene?
1-bromo-2,5-dichloro-3-isocyanatobenzene has a molecular weight of 266.91 g/mol, XLogP of 3.72, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2,5-dichloro-3-isocyanatobenzene is sourced from PubChem (CID 169354684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).