1,6-dichloro-1-isocyanatohexane

C7H11Cl2NO — CID 156773799

IUPAC1,6-dichloro-1-isocyanatohexane
SMILESO=C=NC(Cl)CCCCCCl
InChIInChI=1S/C7H11Cl2NO/c8-5-3-1-2-4-7(9)10-6-11/h7H,1-5H2
InChIKeyQSHHACFKLSGYDN-UHFFFAOYSA-N
MW196.08 g/mol
LogP2.69
Rot. Bonds6

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 Name1,6-dichloro-1-isocyanatohexane
PubChem CID156773799
Molecular FormulaC7H11Cl2NO
Molecular Weight196.08 g/mol
Exact Mass195.02
IUPAC Name1,6-dichloro-1-isocyanatohexane
SMILESO=C=NC(Cl)CCCCCCl
InChIInChI=1S/C7H11Cl2NO/c8-5-3-1-2-4-7(9)10-6-11/h7H,1-5H2
InChIKeyQSHHACFKLSGYDN-UHFFFAOYSA-N
XLogP2.69
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.08
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}

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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).