1,1-diisocyanato-2-propan-2-ylidenecyclohexane

C11H14N2O2 — CID 23189825

IUPAC1,1-diisocyanato-2-propan-2-ylidenecyclohexane
SMILESCC(C)=C1CCCCC1(N=C=O)N=C=O
InChIInChI=1S/C11H14N2O2/c1-9(2)10-5-3-4-6-11(10,12-7-14)13-8-15/h3-6H2,1-2H3
InChIKeySPBRLWUVUUSNIN-UHFFFAOYSA-N
MW206.24 g/mol
LogP2.26
Rot. Bonds2

About 1,1-diisocyanato-2-propan-2-ylidenecyclohexane

1,1-diisocyanato-2-propan-2-ylidenecyclohexane (PubChem CID 23189825) has the molecular formula C11H14N2O2 and a molecular weight of 206.24 g/mol. Its IUPAC name is 1,1-diisocyanato-2-propan-2-ylidenecyclohexane.

Molecular Properties

Compound Name1,1-diisocyanato-2-propan-2-ylidenecyclohexane
PubChem CID23189825
Molecular FormulaC11H14N2O2
Molecular Weight206.24 g/mol
Exact Mass206.11
IUPAC Name1,1-diisocyanato-2-propan-2-ylidenecyclohexane
SMILESCC(C)=C1CCCCC1(N=C=O)N=C=O
InChIInChI=1S/C11H14N2O2/c1-9(2)10-5-3-4-6-11(10,12-7-14)13-8-15/h3-6H2,1-2H3
InChIKeySPBRLWUVUUSNIN-UHFFFAOYSA-N
XLogP2.26
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 52.26
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 1,1-diisocyanato-2-propan-2-ylidenecyclohexane?
The IUPAC name of 1,1-diisocyanato-2-propan-2-ylidenecyclohexane (CID 23189825) is 1,1-diisocyanato-2-propan-2-ylidenecyclohexane.
What is the SMILES notation for 1,1-diisocyanato-2-propan-2-ylidenecyclohexane?
The canonical SMILES for 1,1-diisocyanato-2-propan-2-ylidenecyclohexane is CC(C)=C1CCCCC1(N=C=O)N=C=O.
What is the InChIKey of 1,1-diisocyanato-2-propan-2-ylidenecyclohexane?
The InChIKey is SPBRLWUVUUSNIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2/c1-9(2)10-5-3-4-6-11(10,12-7-14)13-8-15/h3-6H2,1-2H3.
What are the key properties of 1,1-diisocyanato-2-propan-2-ylidenecyclohexane?
1,1-diisocyanato-2-propan-2-ylidenecyclohexane has a molecular weight of 206.24 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diisocyanato-2-propan-2-ylidenecyclohexane is sourced from PubChem (CID 23189825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).