cyclohexanamine;isocyanatocyclohexane

C13H24N2O — CID 159865387

IUPACcyclohexanamine;isocyanatocyclohexane
SMILESNC1CCCCC1.O=C=NC1CCCCC1
InChIInChI=1S/C7H11NO.C6H13N/c9-6-8-7-4-2-1-3-5-7;7-6-4-2-1-3-5-6/h7H,1-5H2;6H,1-5,7H2
InChIKeyNRQYQVMEQGIWLJ-UHFFFAOYSA-N
MW224.35 g/mol
LogP2.93
Rot. Bonds1

About cyclohexanamine;isocyanatocyclohexane

cyclohexanamine;isocyanatocyclohexane (PubChem CID 159865387) has the molecular formula C13H24N2O and a molecular weight of 224.35 g/mol. Its IUPAC name is cyclohexanamine;isocyanatocyclohexane.

Molecular Properties

Compound Namecyclohexanamine;isocyanatocyclohexane
PubChem CID159865387
Molecular FormulaC13H24N2O
Molecular Weight224.35 g/mol
Exact Mass224.19
IUPAC Namecyclohexanamine;isocyanatocyclohexane
SMILESNC1CCCCC1.O=C=NC1CCCCC1
InChIInChI=1S/C7H11NO.C6H13N/c9-6-8-7-4-2-1-3-5-7;7-6-4-2-1-3-5-6/h7H,1-5H2;6H,1-5,7H2
InChIKeyNRQYQVMEQGIWLJ-UHFFFAOYSA-N
XLogP2.93
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.35
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 cyclohexanamine;isocyanatocyclohexane?
The IUPAC name of cyclohexanamine;isocyanatocyclohexane (CID 159865387) is cyclohexanamine;isocyanatocyclohexane.
What is the SMILES notation for cyclohexanamine;isocyanatocyclohexane?
The canonical SMILES for cyclohexanamine;isocyanatocyclohexane is NC1CCCCC1.O=C=NC1CCCCC1.
What is the InChIKey of cyclohexanamine;isocyanatocyclohexane?
The InChIKey is NRQYQVMEQGIWLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO.C6H13N/c9-6-8-7-4-2-1-3-5-7;7-6-4-2-1-3-5-6/h7H,1-5H2;6H,1-5,7H2.
What are the key properties of cyclohexanamine;isocyanatocyclohexane?
cyclohexanamine;isocyanatocyclohexane has a molecular weight of 224.35 g/mol, XLogP of 2.93, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexanamine;isocyanatocyclohexane is sourced from PubChem (CID 159865387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).