1,3,5-trichloro-2-isocyanatobenzene

C7H2Cl3NO — CID 613574

IUPAC1,3,5-trichloro-2-isocyanatobenzene
SMILESO=C=Nc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C7H2Cl3NO/c8-4-1-5(9)7(11-3-12)6(10)2-4/h1-2H
InChIKeyVDYWXVDWKFAUKE-UHFFFAOYSA-N
MW222.46 g/mol
LogP3.61
Rot. Bonds1

About 1,3,5-trichloro-2-isocyanatobenzene

1,3,5-trichloro-2-isocyanatobenzene (PubChem CID 613574) has the molecular formula C7H2Cl3NO and a molecular weight of 222.46 g/mol. Its IUPAC name is 1,3,5-trichloro-2-isocyanatobenzene.

Molecular Properties

Compound Name1,3,5-trichloro-2-isocyanatobenzene
PubChem CID613574
Molecular FormulaC7H2Cl3NO
Molecular Weight222.46 g/mol
Exact Mass220.92
IUPAC Name1,3,5-trichloro-2-isocyanatobenzene
SMILESO=C=Nc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C7H2Cl3NO/c8-4-1-5(9)7(11-3-12)6(10)2-4/h1-2H
InChIKeyVDYWXVDWKFAUKE-UHFFFAOYSA-N
XLogP3.61
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.46
LogP ≤ 53.61
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 1,3,5-trichloro-2-isocyanatobenzene?
The IUPAC name of 1,3,5-trichloro-2-isocyanatobenzene (CID 613574) is 1,3,5-trichloro-2-isocyanatobenzene.
What is the SMILES notation for 1,3,5-trichloro-2-isocyanatobenzene?
The canonical SMILES for 1,3,5-trichloro-2-isocyanatobenzene is O=C=Nc1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of 1,3,5-trichloro-2-isocyanatobenzene?
The InChIKey is VDYWXVDWKFAUKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2Cl3NO/c8-4-1-5(9)7(11-3-12)6(10)2-4/h1-2H.
What are the key properties of 1,3,5-trichloro-2-isocyanatobenzene?
1,3,5-trichloro-2-isocyanatobenzene has a molecular weight of 222.46 g/mol, XLogP of 3.61, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-trichloro-2-isocyanatobenzene is sourced from PubChem (CID 613574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).