2,6-diethyl-1,6-diisocyanato-5-methylcyclohexa-1,3-diene

C13H16N2O2 — CID 121250349

IUPAC2,6-diethyl-1,6-diisocyanato-5-methylcyclohexa-1,3-diene
SMILESCCC1=C(N=C=O)C(CC)(N=C=O)C(C)C=C1
InChIInChI=1S/C13H16N2O2/c1-4-11-7-6-10(3)13(5-2,15-9-17)12(11)14-8-16/h6-7,10H,4-5H2,1-3H3
InChIKeyMPINRQODNAGHHW-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.68
Rot. Bonds4

About 2,6-diethyl-1,6-diisocyanato-5-methylcyclohexa-1,3-diene

2,6-diethyl-1,6-diisocyanato-5-methylcyclohexa-1,3-diene (PubChem CID 121250349) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 2,6-diethyl-1,6-diisocyanato-5-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Name2,6-diethyl-1,6-diisocyanato-5-methylcyclohexa-1,3-diene
PubChem CID121250349
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name2,6-diethyl-1,6-diisocyanato-5-methylcyclohexa-1,3-diene
SMILESCCC1=C(N=C=O)C(CC)(N=C=O)C(C)C=C1
InChIInChI=1S/C13H16N2O2/c1-4-11-7-6-10(3)13(5-2,15-9-17)12(11)14-8-16/h6-7,10H,4-5H2,1-3H3
InChIKeyMPINRQODNAGHHW-UHFFFAOYSA-N
XLogP2.68
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.68
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 2,6-diethyl-1,6-diisocyanato-5-methylcyclohexa-1,3-diene?
The IUPAC name of 2,6-diethyl-1,6-diisocyanato-5-methylcyclohexa-1,3-diene (CID 121250349) is 2,6-diethyl-1,6-diisocyanato-5-methylcyclohexa-1,3-diene.
What is the SMILES notation for 2,6-diethyl-1,6-diisocyanato-5-methylcyclohexa-1,3-diene?
The canonical SMILES for 2,6-diethyl-1,6-diisocyanato-5-methylcyclohexa-1,3-diene is CCC1=C(N=C=O)C(CC)(N=C=O)C(C)C=C1.
What is the InChIKey of 2,6-diethyl-1,6-diisocyanato-5-methylcyclohexa-1,3-diene?
The InChIKey is MPINRQODNAGHHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-4-11-7-6-10(3)13(5-2,15-9-17)12(11)14-8-16/h6-7,10H,4-5H2,1-3H3.
What are the key properties of 2,6-diethyl-1,6-diisocyanato-5-methylcyclohexa-1,3-diene?
2,6-diethyl-1,6-diisocyanato-5-methylcyclohexa-1,3-diene has a molecular weight of 232.28 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diethyl-1,6-diisocyanato-5-methylcyclohexa-1,3-diene is sourced from PubChem (CID 121250349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).