2,5-diisocyanato-1,4,5,6-tetramethylcyclohexa-1,3-diene

C12H14N2O2 — CID 87561341

IUPAC2,5-diisocyanato-1,4,5,6-tetramethylcyclohexa-1,3-diene
SMILESCC1=CC(N=C=O)=C(C)C(C)C1(C)N=C=O
InChIInChI=1S/C12H14N2O2/c1-8-5-11(13-6-15)9(2)10(3)12(8,4)14-7-16/h5,10H,1-4H3
InChIKeyOVEVHKOKROQOLD-UHFFFAOYSA-N
MW218.26 g/mol
LogP2.29
Rot. Bonds2

About 2,5-diisocyanato-1,4,5,6-tetramethylcyclohexa-1,3-diene

2,5-diisocyanato-1,4,5,6-tetramethylcyclohexa-1,3-diene (PubChem CID 87561341) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 2,5-diisocyanato-1,4,5,6-tetramethylcyclohexa-1,3-diene.

Molecular Properties

Compound Name2,5-diisocyanato-1,4,5,6-tetramethylcyclohexa-1,3-diene
PubChem CID87561341
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name2,5-diisocyanato-1,4,5,6-tetramethylcyclohexa-1,3-diene
SMILESCC1=CC(N=C=O)=C(C)C(C)C1(C)N=C=O
InChIInChI=1S/C12H14N2O2/c1-8-5-11(13-6-15)9(2)10(3)12(8,4)14-7-16/h5,10H,1-4H3
InChIKeyOVEVHKOKROQOLD-UHFFFAOYSA-N
XLogP2.29
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 ≤ 52.29
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 2,5-diisocyanato-1,4,5,6-tetramethylcyclohexa-1,3-diene?
The IUPAC name of 2,5-diisocyanato-1,4,5,6-tetramethylcyclohexa-1,3-diene (CID 87561341) is 2,5-diisocyanato-1,4,5,6-tetramethylcyclohexa-1,3-diene.
What is the SMILES notation for 2,5-diisocyanato-1,4,5,6-tetramethylcyclohexa-1,3-diene?
The canonical SMILES for 2,5-diisocyanato-1,4,5,6-tetramethylcyclohexa-1,3-diene is CC1=CC(N=C=O)=C(C)C(C)C1(C)N=C=O.
What is the InChIKey of 2,5-diisocyanato-1,4,5,6-tetramethylcyclohexa-1,3-diene?
The InChIKey is OVEVHKOKROQOLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-8-5-11(13-6-15)9(2)10(3)12(8,4)14-7-16/h5,10H,1-4H3.
What are the key properties of 2,5-diisocyanato-1,4,5,6-tetramethylcyclohexa-1,3-diene?
2,5-diisocyanato-1,4,5,6-tetramethylcyclohexa-1,3-diene has a molecular weight of 218.26 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diisocyanato-1,4,5,6-tetramethylcyclohexa-1,3-diene is sourced from PubChem (CID 87561341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).