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

C7H2BrCl2NO — CID 19971301

IUPAC2-bromo-1,3-dichloro-5-isocyanatobenzene
SMILESO=C=Nc1cc(Cl)c(Br)c(Cl)c1
InChIInChI=1S/C7H2BrCl2NO/c8-7-5(9)1-4(11-3-12)2-6(7)10/h1-2H
InChIKeySUWHISZCFKYVIK-UHFFFAOYSA-N
MW266.91 g/mol
LogP3.72
Rot. Bonds1

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

2-bromo-1,3-dichloro-5-isocyanatobenzene (PubChem CID 19971301) has the molecular formula C7H2BrCl2NO and a molecular weight of 266.91 g/mol. Its IUPAC name is 2-bromo-1,3-dichloro-5-isocyanatobenzene.

Molecular Properties

Compound Name2-bromo-1,3-dichloro-5-isocyanatobenzene
PubChem CID19971301
Molecular FormulaC7H2BrCl2NO
Molecular Weight266.91 g/mol
Exact Mass264.87
IUPAC Name2-bromo-1,3-dichloro-5-isocyanatobenzene
SMILESO=C=Nc1cc(Cl)c(Br)c(Cl)c1
InChIInChI=1S/C7H2BrCl2NO/c8-7-5(9)1-4(11-3-12)2-6(7)10/h1-2H
InChIKeySUWHISZCFKYVIK-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_2', '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 2-bromo-1,3-dichloro-5-isocyanatobenzene?
The IUPAC name of 2-bromo-1,3-dichloro-5-isocyanatobenzene (CID 19971301) is 2-bromo-1,3-dichloro-5-isocyanatobenzene.
What is the SMILES notation for 2-bromo-1,3-dichloro-5-isocyanatobenzene?
The canonical SMILES for 2-bromo-1,3-dichloro-5-isocyanatobenzene is O=C=Nc1cc(Cl)c(Br)c(Cl)c1.
What is the InChIKey of 2-bromo-1,3-dichloro-5-isocyanatobenzene?
The InChIKey is SUWHISZCFKYVIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2BrCl2NO/c8-7-5(9)1-4(11-3-12)2-6(7)10/h1-2H.
What are the key properties of 2-bromo-1,3-dichloro-5-isocyanatobenzene?
2-bromo-1,3-dichloro-5-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 2-bromo-1,3-dichloro-5-isocyanatobenzene is sourced from PubChem (CID 19971301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).