2-(cyclohexylidenemethylidene)-1,1-diisocyanatocyclohexane

C15H18N2O2 — CID 141099393

IUPAC2-(cyclohexylidenemethylidene)-1,1-diisocyanatocyclohexane
SMILESO=C=NC1(N=C=O)CCCCC1=C=C1CCCCC1
InChIInChI=1S/C15H18N2O2/c18-11-16-15(17-12-19)9-5-4-8-14(15)10-13-6-2-1-3-7-13/h1-9H2
InChIKeyPIIBRFWKARIARV-UHFFFAOYSA-N
MW258.32 g/mol
LogP3.34
Rot. Bonds2

About 2-(cyclohexylidenemethylidene)-1,1-diisocyanatocyclohexane

2-(cyclohexylidenemethylidene)-1,1-diisocyanatocyclohexane (PubChem CID 141099393) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 2-(cyclohexylidenemethylidene)-1,1-diisocyanatocyclohexane.

Molecular Properties

Compound Name2-(cyclohexylidenemethylidene)-1,1-diisocyanatocyclohexane
PubChem CID141099393
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name2-(cyclohexylidenemethylidene)-1,1-diisocyanatocyclohexane
SMILESO=C=NC1(N=C=O)CCCCC1=C=C1CCCCC1
InChIInChI=1S/C15H18N2O2/c18-11-16-15(17-12-19)9-5-4-8-14(15)10-13-6-2-1-3-7-13/h1-9H2
InChIKeyPIIBRFWKARIARV-UHFFFAOYSA-N
XLogP3.34
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-(cyclohexylidenemethylidene)-1,1-diisocyanatocyclohexane?
The IUPAC name of 2-(cyclohexylidenemethylidene)-1,1-diisocyanatocyclohexane (CID 141099393) is 2-(cyclohexylidenemethylidene)-1,1-diisocyanatocyclohexane.
What is the SMILES notation for 2-(cyclohexylidenemethylidene)-1,1-diisocyanatocyclohexane?
The canonical SMILES for 2-(cyclohexylidenemethylidene)-1,1-diisocyanatocyclohexane is O=C=NC1(N=C=O)CCCCC1=C=C1CCCCC1.
What is the InChIKey of 2-(cyclohexylidenemethylidene)-1,1-diisocyanatocyclohexane?
The InChIKey is PIIBRFWKARIARV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c18-11-16-15(17-12-19)9-5-4-8-14(15)10-13-6-2-1-3-7-13/h1-9H2.
What are the key properties of 2-(cyclohexylidenemethylidene)-1,1-diisocyanatocyclohexane?
2-(cyclohexylidenemethylidene)-1,1-diisocyanatocyclohexane has a molecular weight of 258.32 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylidenemethylidene)-1,1-diisocyanatocyclohexane is sourced from PubChem (CID 141099393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).