2-chloro-1-(dichloromethyl)-4-isocyanatobenzene

C8H4Cl3NO — CID 71375324

IUPAC2-chloro-1-(dichloromethyl)-4-isocyanatobenzene
SMILESO=C=Nc1ccc(C(Cl)Cl)c(Cl)c1
InChIInChI=1S/C8H4Cl3NO/c9-7-3-5(12-4-13)1-2-6(7)8(10)11/h1-3,8H
InChIKeyNEXGXEWQSAZMNX-UHFFFAOYSA-N
MW236.49 g/mol
LogP3.78
Rot. Bonds2

About 2-chloro-1-(dichloromethyl)-4-isocyanatobenzene

2-chloro-1-(dichloromethyl)-4-isocyanatobenzene (PubChem CID 71375324) has the molecular formula C8H4Cl3NO and a molecular weight of 236.49 g/mol. Its IUPAC name is 2-chloro-1-(dichloromethyl)-4-isocyanatobenzene.

Molecular Properties

Compound Name2-chloro-1-(dichloromethyl)-4-isocyanatobenzene
PubChem CID71375324
Molecular FormulaC8H4Cl3NO
Molecular Weight236.49 g/mol
Exact Mass234.94
IUPAC Name2-chloro-1-(dichloromethyl)-4-isocyanatobenzene
SMILESO=C=Nc1ccc(C(Cl)Cl)c(Cl)c1
InChIInChI=1S/C8H4Cl3NO/c9-7-3-5(12-4-13)1-2-6(7)8(10)11/h1-3,8H
InChIKeyNEXGXEWQSAZMNX-UHFFFAOYSA-N
XLogP3.78
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.49
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-chloro-1-(dichloromethyl)-4-isocyanatobenzene?
The IUPAC name of 2-chloro-1-(dichloromethyl)-4-isocyanatobenzene (CID 71375324) is 2-chloro-1-(dichloromethyl)-4-isocyanatobenzene.
What is the SMILES notation for 2-chloro-1-(dichloromethyl)-4-isocyanatobenzene?
The canonical SMILES for 2-chloro-1-(dichloromethyl)-4-isocyanatobenzene is O=C=Nc1ccc(C(Cl)Cl)c(Cl)c1.
What is the InChIKey of 2-chloro-1-(dichloromethyl)-4-isocyanatobenzene?
The InChIKey is NEXGXEWQSAZMNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4Cl3NO/c9-7-3-5(12-4-13)1-2-6(7)8(10)11/h1-3,8H.
What are the key properties of 2-chloro-1-(dichloromethyl)-4-isocyanatobenzene?
2-chloro-1-(dichloromethyl)-4-isocyanatobenzene has a molecular weight of 236.49 g/mol, XLogP of 3.78, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(dichloromethyl)-4-isocyanatobenzene is sourced from PubChem (CID 71375324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).