1-chloro-9-isocyanatononane

C10H18ClNO — CID 154333872

IUPAC1-chloro-9-isocyanatononane
SMILESO=C=NCCCCCCCCCCl
InChIInChI=1S/C10H18ClNO/c11-8-6-4-2-1-3-5-7-9-12-10-13/h1-9H2
InChIKeyLYSLMYVBBCXVMR-UHFFFAOYSA-N
MW203.71 g/mol
LogP3.29
Rot. Bonds9

About 1-chloro-9-isocyanatononane

1-chloro-9-isocyanatononane (PubChem CID 154333872) has the molecular formula C10H18ClNO and a molecular weight of 203.71 g/mol. Its IUPAC name is 1-chloro-9-isocyanatononane.

Molecular Properties

Compound Name1-chloro-9-isocyanatononane
PubChem CID154333872
Molecular FormulaC10H18ClNO
Molecular Weight203.71 g/mol
Exact Mass203.11
IUPAC Name1-chloro-9-isocyanatononane
SMILESO=C=NCCCCCCCCCCl
InChIInChI=1S/C10H18ClNO/c11-8-6-4-2-1-3-5-7-9-12-10-13/h1-9H2
InChIKeyLYSLMYVBBCXVMR-UHFFFAOYSA-N
XLogP3.29
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.71
LogP ≤ 53.29
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-9-isocyanatononane?
The IUPAC name of 1-chloro-9-isocyanatononane (CID 154333872) is 1-chloro-9-isocyanatononane.
What is the SMILES notation for 1-chloro-9-isocyanatononane?
The canonical SMILES for 1-chloro-9-isocyanatononane is O=C=NCCCCCCCCCCl.
What is the InChIKey of 1-chloro-9-isocyanatononane?
The InChIKey is LYSLMYVBBCXVMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18ClNO/c11-8-6-4-2-1-3-5-7-9-12-10-13/h1-9H2.
What are the key properties of 1-chloro-9-isocyanatononane?
1-chloro-9-isocyanatononane has a molecular weight of 203.71 g/mol, XLogP of 3.29, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-9-isocyanatononane is sourced from PubChem (CID 154333872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).