3,6-diethyl-3,6-diisocyanatocyclohexa-1,4-diene

C12H14N2O2 — CID 151849973

IUPAC3,6-diethyl-3,6-diisocyanatocyclohexa-1,4-diene
SMILESCCC1(N=C=O)C=CC(CC)(N=C=O)C=C1
InChIInChI=1S/C12H14N2O2/c1-3-11(13-9-15)5-7-12(4-2,8-6-11)14-10-16/h5-8H,3-4H2,1-2H3
InChIKeySILOPEIZWXCFSO-UHFFFAOYSA-N
MW218.26 g/mol
LogP2.08
Rot. Bonds4

About 3,6-diethyl-3,6-diisocyanatocyclohexa-1,4-diene

3,6-diethyl-3,6-diisocyanatocyclohexa-1,4-diene (PubChem CID 151849973) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 3,6-diethyl-3,6-diisocyanatocyclohexa-1,4-diene.

Molecular Properties

Compound Name3,6-diethyl-3,6-diisocyanatocyclohexa-1,4-diene
PubChem CID151849973
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name3,6-diethyl-3,6-diisocyanatocyclohexa-1,4-diene
SMILESCCC1(N=C=O)C=CC(CC)(N=C=O)C=C1
InChIInChI=1S/C12H14N2O2/c1-3-11(13-9-15)5-7-12(4-2,8-6-11)14-10-16/h5-8H,3-4H2,1-2H3
InChIKeySILOPEIZWXCFSO-UHFFFAOYSA-N
XLogP2.08
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 52.08
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 3,6-diethyl-3,6-diisocyanatocyclohexa-1,4-diene?
The IUPAC name of 3,6-diethyl-3,6-diisocyanatocyclohexa-1,4-diene (CID 151849973) is 3,6-diethyl-3,6-diisocyanatocyclohexa-1,4-diene.
What is the SMILES notation for 3,6-diethyl-3,6-diisocyanatocyclohexa-1,4-diene?
The canonical SMILES for 3,6-diethyl-3,6-diisocyanatocyclohexa-1,4-diene is CCC1(N=C=O)C=CC(CC)(N=C=O)C=C1.
What is the InChIKey of 3,6-diethyl-3,6-diisocyanatocyclohexa-1,4-diene?
The InChIKey is SILOPEIZWXCFSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-3-11(13-9-15)5-7-12(4-2,8-6-11)14-10-16/h5-8H,3-4H2,1-2H3.
What are the key properties of 3,6-diethyl-3,6-diisocyanatocyclohexa-1,4-diene?
3,6-diethyl-3,6-diisocyanatocyclohexa-1,4-diene has a molecular weight of 218.26 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-diethyl-3,6-diisocyanatocyclohexa-1,4-diene is sourced from PubChem (CID 151849973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).