1,6-Dichloro-1-isocyanatohexane

C₇H₁₁Cl₂NO — CID 156773799

About 1,6-Dichloro-1-isocyanatohexane

1,6-Dichloro-1-isocyanatohexane (PubChem CID 156773799) has the molecular formula C₇H₁₁Cl₂NO and a molecular weight of 196.08 g/mol. Its IUPAC name is 1,6-dichloro-1-isocyanatohexane.

Molecular Properties

• Compound Name: 1,6-Dichloro-1-isocyanatohexane
• PubChem CID: 156773799
• Molecular Formula: C₇H₁₁Cl₂NO
• Molecular Weight: 196.08 g/mol
• Exact Mass: 195.02
• IUPAC Name: 1,6-dichloro-1-isocyanatohexane
• SMILES: O=C=NC(Cl)CCCCCCl
• InChI: InChI=1S/C7H11Cl2NO/c8-5-3-1-2-4-7(9)10-6-11/h7H,1-5H2
• InChIKey: QSHHACFKLSGYDN-UHFFFAOYSA-N
• XLogP: 2.69
• TPSA: 29.43 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 11
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	196.08
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,6-Dichloro-1-isocyanatohexane?

The IUPAC name of 1,6-Dichloro-1-isocyanatohexane (CID 156773799) is 1,6-dichloro-1-isocyanatohexane.

What is the SMILES notation for 1,6-Dichloro-1-isocyanatohexane?

The canonical SMILES for 1,6-Dichloro-1-isocyanatohexane is O=C=NC(Cl)CCCCCCl.

What is the InChIKey of 1,6-Dichloro-1-isocyanatohexane?

The InChIKey is QSHHACFKLSGYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11Cl2NO/c8-5-3-1-2-4-7(9)10-6-11/h7H,1-5H2.

What are the key properties of 1,6-Dichloro-1-isocyanatohexane?

1,6-Dichloro-1-isocyanatohexane has a molecular weight of 196.08 g/mol, XLogP of 2.69, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1,6-Dichloro-1-isocyanatohexane is sourced from PubChem (CID 156773799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156773799 — identifiers, structure, computed properties (public domain)

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