1-isocyanato-2-(2-isocyanatoethylidene)cyclohexane

C10H12N2O2 — CID 159417119

IUPAC1-isocyanato-2-(2-isocyanatoethylidene)cyclohexane
SMILESO=C=NCC=C1CCCCC1N=C=O
InChIInChI=1S/C10H12N2O2/c13-7-11-6-5-9-3-1-2-4-10(9)12-8-14/h5,10H,1-4,6H2
InChIKeyLPHJKESFUQITNJ-UHFFFAOYSA-N
MW192.22 g/mol
LogP1.53
Rot. Bonds3

About 1-isocyanato-2-(2-isocyanatoethylidene)cyclohexane

1-isocyanato-2-(2-isocyanatoethylidene)cyclohexane (PubChem CID 159417119) has the molecular formula C10H12N2O2 and a molecular weight of 192.22 g/mol. Its IUPAC name is 1-isocyanato-2-(2-isocyanatoethylidene)cyclohexane.

Molecular Properties

Compound Name1-isocyanato-2-(2-isocyanatoethylidene)cyclohexane
PubChem CID159417119
Molecular FormulaC10H12N2O2
Molecular Weight192.22 g/mol
Exact Mass192.09
IUPAC Name1-isocyanato-2-(2-isocyanatoethylidene)cyclohexane
SMILESO=C=NCC=C1CCCCC1N=C=O
InChIInChI=1S/C10H12N2O2/c13-7-11-6-5-9-3-1-2-4-10(9)12-8-14/h5,10H,1-4,6H2
InChIKeyLPHJKESFUQITNJ-UHFFFAOYSA-N
XLogP1.53
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.22
LogP ≤ 51.53
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-isocyanato-2-(2-isocyanatoethylidene)cyclohexane?
The IUPAC name of 1-isocyanato-2-(2-isocyanatoethylidene)cyclohexane (CID 159417119) is 1-isocyanato-2-(2-isocyanatoethylidene)cyclohexane.
What is the SMILES notation for 1-isocyanato-2-(2-isocyanatoethylidene)cyclohexane?
The canonical SMILES for 1-isocyanato-2-(2-isocyanatoethylidene)cyclohexane is O=C=NCC=C1CCCCC1N=C=O.
What is the InChIKey of 1-isocyanato-2-(2-isocyanatoethylidene)cyclohexane?
The InChIKey is LPHJKESFUQITNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O2/c13-7-11-6-5-9-3-1-2-4-10(9)12-8-14/h5,10H,1-4,6H2.
What are the key properties of 1-isocyanato-2-(2-isocyanatoethylidene)cyclohexane?
1-isocyanato-2-(2-isocyanatoethylidene)cyclohexane has a molecular weight of 192.22 g/mol, XLogP of 1.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-2-(2-isocyanatoethylidene)cyclohexane is sourced from PubChem (CID 159417119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).