3,5-diisocyanato-3,5-dimethylcyclohexene

C10H12N2O2 — CID 87072004

IUPAC3,5-diisocyanato-3,5-dimethylcyclohexene
SMILESCC1(N=C=O)C=CCC(C)(N=C=O)C1
InChIInChI=1S/C10H12N2O2/c1-9(11-7-13)4-3-5-10(2,6-9)12-8-14/h3-4H,5-6H2,1-2H3
InChIKeyLYKQCVSVGJKFGJ-UHFFFAOYSA-N
MW192.22 g/mol
LogP1.53
Rot. Bonds2

About 3,5-diisocyanato-3,5-dimethylcyclohexene

3,5-diisocyanato-3,5-dimethylcyclohexene (PubChem CID 87072004) has the molecular formula C10H12N2O2 and a molecular weight of 192.22 g/mol. Its IUPAC name is 3,5-diisocyanato-3,5-dimethylcyclohexene.

Molecular Properties

Compound Name3,5-diisocyanato-3,5-dimethylcyclohexene
PubChem CID87072004
Molecular FormulaC10H12N2O2
Molecular Weight192.22 g/mol
Exact Mass192.09
IUPAC Name3,5-diisocyanato-3,5-dimethylcyclohexene
SMILESCC1(N=C=O)C=CCC(C)(N=C=O)C1
InChIInChI=1S/C10H12N2O2/c1-9(11-7-13)4-3-5-10(2,6-9)12-8-14/h3-4H,5-6H2,1-2H3
InChIKeyLYKQCVSVGJKFGJ-UHFFFAOYSA-N
XLogP1.53
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
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'}

Analyze 3,5-diisocyanato-3,5-dimethylcyclohexene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,5-diisocyanato-3,5-dimethylcyclohexene?
The IUPAC name of 3,5-diisocyanato-3,5-dimethylcyclohexene (CID 87072004) is 3,5-diisocyanato-3,5-dimethylcyclohexene.
What is the SMILES notation for 3,5-diisocyanato-3,5-dimethylcyclohexene?
The canonical SMILES for 3,5-diisocyanato-3,5-dimethylcyclohexene is CC1(N=C=O)C=CCC(C)(N=C=O)C1.
What is the InChIKey of 3,5-diisocyanato-3,5-dimethylcyclohexene?
The InChIKey is LYKQCVSVGJKFGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O2/c1-9(11-7-13)4-3-5-10(2,6-9)12-8-14/h3-4H,5-6H2,1-2H3.
What are the key properties of 3,5-diisocyanato-3,5-dimethylcyclohexene?
3,5-diisocyanato-3,5-dimethylcyclohexene has a molecular weight of 192.22 g/mol, XLogP of 1.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diisocyanato-3,5-dimethylcyclohexene is sourced from PubChem (CID 87072004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).