1-isocyanato-2-(isocyanatomethylidene)cyclohexane

C9H10N2O2 — CID 140519211

IUPAC1-isocyanato-2-(isocyanatomethylidene)cyclohexane
SMILESO=C=NC=C1CCCCC1N=C=O
InChIInChI=1S/C9H10N2O2/c12-6-10-5-8-3-1-2-4-9(8)11-7-13/h5,9H,1-4H2
InChIKeyDFOGFHMEADKUAA-UHFFFAOYSA-N
MW178.19 g/mol
LogP1.48
Rot. Bonds2

About 1-isocyanato-2-(isocyanatomethylidene)cyclohexane

1-isocyanato-2-(isocyanatomethylidene)cyclohexane (PubChem CID 140519211) has the molecular formula C9H10N2O2 and a molecular weight of 178.19 g/mol. Its IUPAC name is 1-isocyanato-2-(isocyanatomethylidene)cyclohexane.

Molecular Properties

Compound Name1-isocyanato-2-(isocyanatomethylidene)cyclohexane
PubChem CID140519211
Molecular FormulaC9H10N2O2
Molecular Weight178.19 g/mol
Exact Mass178.07
IUPAC Name1-isocyanato-2-(isocyanatomethylidene)cyclohexane
SMILESO=C=NC=C1CCCCC1N=C=O
InChIInChI=1S/C9H10N2O2/c12-6-10-5-8-3-1-2-4-9(8)11-7-13/h5,9H,1-4H2
InChIKeyDFOGFHMEADKUAA-UHFFFAOYSA-N
XLogP1.48
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 51.48
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 1-isocyanato-2-(isocyanatomethylidene)cyclohexane?
The IUPAC name of 1-isocyanato-2-(isocyanatomethylidene)cyclohexane (CID 140519211) is 1-isocyanato-2-(isocyanatomethylidene)cyclohexane.
What is the SMILES notation for 1-isocyanato-2-(isocyanatomethylidene)cyclohexane?
The canonical SMILES for 1-isocyanato-2-(isocyanatomethylidene)cyclohexane is O=C=NC=C1CCCCC1N=C=O.
What is the InChIKey of 1-isocyanato-2-(isocyanatomethylidene)cyclohexane?
The InChIKey is DFOGFHMEADKUAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O2/c12-6-10-5-8-3-1-2-4-9(8)11-7-13/h5,9H,1-4H2.
What are the key properties of 1-isocyanato-2-(isocyanatomethylidene)cyclohexane?
1-isocyanato-2-(isocyanatomethylidene)cyclohexane has a molecular weight of 178.19 g/mol, XLogP of 1.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-2-(isocyanatomethylidene)cyclohexane is sourced from PubChem (CID 140519211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).