1,11-diisocyanatoundecan-6-one

C13H20N2O3 — CID 102249714

IUPAC1,11-diisocyanatoundecan-6-one
SMILESO=C=NCCCCCC(=O)CCCCCN=C=O
InChIInChI=1S/C13H20N2O3/c16-11-14-9-5-1-3-7-13(18)8-4-2-6-10-15-12-17/h1-10H2
InChIKeyPNWYSKOZTBNHBZ-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.35
Rot. Bonds12

About 1,11-diisocyanatoundecan-6-one

1,11-diisocyanatoundecan-6-one (PubChem CID 102249714) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 1,11-diisocyanatoundecan-6-one.

Molecular Properties

Compound Name1,11-diisocyanatoundecan-6-one
PubChem CID102249714
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name1,11-diisocyanatoundecan-6-one
SMILESO=C=NCCCCCC(=O)CCCCCN=C=O
InChIInChI=1S/C13H20N2O3/c16-11-14-9-5-1-3-7-13(18)8-4-2-6-10-15-12-17/h1-10H2
InChIKeyPNWYSKOZTBNHBZ-UHFFFAOYSA-N
XLogP2.35
TPSA75.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 1,11-diisocyanatoundecan-6-one?
The IUPAC name of 1,11-diisocyanatoundecan-6-one (CID 102249714) is 1,11-diisocyanatoundecan-6-one.
What is the SMILES notation for 1,11-diisocyanatoundecan-6-one?
The canonical SMILES for 1,11-diisocyanatoundecan-6-one is O=C=NCCCCCC(=O)CCCCCN=C=O.
What is the InChIKey of 1,11-diisocyanatoundecan-6-one?
The InChIKey is PNWYSKOZTBNHBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c16-11-14-9-5-1-3-7-13(18)8-4-2-6-10-15-12-17/h1-10H2.
What are the key properties of 1,11-diisocyanatoundecan-6-one?
1,11-diisocyanatoundecan-6-one has a molecular weight of 252.31 g/mol, XLogP of 2.35, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,11-diisocyanatoundecan-6-one is sourced from PubChem (CID 102249714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).