2,5-diisocyanato-1,3,4,5-tetramethylcyclohexa-1,3-diene

C12H14N2O2 — CID 88519497

IUPAC2,5-diisocyanato-1,3,4,5-tetramethylcyclohexa-1,3-diene
SMILESCC1=C(N=C=O)C(C)=C(C)C(C)(N=C=O)C1
InChIInChI=1S/C12H14N2O2/c1-8-5-12(4,14-7-16)10(3)9(2)11(8)13-6-15/h5H2,1-4H3
InChIKeyUIXHURBJSUXQCD-UHFFFAOYSA-N
MW218.26 g/mol
LogP2.43
Rot. Bonds2

About 2,5-diisocyanato-1,3,4,5-tetramethylcyclohexa-1,3-diene

2,5-diisocyanato-1,3,4,5-tetramethylcyclohexa-1,3-diene (PubChem CID 88519497) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 2,5-diisocyanato-1,3,4,5-tetramethylcyclohexa-1,3-diene.

Molecular Properties

Compound Name2,5-diisocyanato-1,3,4,5-tetramethylcyclohexa-1,3-diene
PubChem CID88519497
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name2,5-diisocyanato-1,3,4,5-tetramethylcyclohexa-1,3-diene
SMILESCC1=C(N=C=O)C(C)=C(C)C(C)(N=C=O)C1
InChIInChI=1S/C12H14N2O2/c1-8-5-12(4,14-7-16)10(3)9(2)11(8)13-6-15/h5H2,1-4H3
InChIKeyUIXHURBJSUXQCD-UHFFFAOYSA-N
XLogP2.43
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 52.43
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'}

Analyze 2,5-diisocyanato-1,3,4,5-tetramethylcyclohexa-1,3-diene 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 2,5-diisocyanato-1,3,4,5-tetramethylcyclohexa-1,3-diene?
The IUPAC name of 2,5-diisocyanato-1,3,4,5-tetramethylcyclohexa-1,3-diene (CID 88519497) is 2,5-diisocyanato-1,3,4,5-tetramethylcyclohexa-1,3-diene.
What is the SMILES notation for 2,5-diisocyanato-1,3,4,5-tetramethylcyclohexa-1,3-diene?
The canonical SMILES for 2,5-diisocyanato-1,3,4,5-tetramethylcyclohexa-1,3-diene is CC1=C(N=C=O)C(C)=C(C)C(C)(N=C=O)C1.
What is the InChIKey of 2,5-diisocyanato-1,3,4,5-tetramethylcyclohexa-1,3-diene?
The InChIKey is UIXHURBJSUXQCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-8-5-12(4,14-7-16)10(3)9(2)11(8)13-6-15/h5H2,1-4H3.
What are the key properties of 2,5-diisocyanato-1,3,4,5-tetramethylcyclohexa-1,3-diene?
2,5-diisocyanato-1,3,4,5-tetramethylcyclohexa-1,3-diene has a molecular weight of 218.26 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diisocyanato-1,3,4,5-tetramethylcyclohexa-1,3-diene is sourced from PubChem (CID 88519497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).