2,6-bis(2-isocyanatoethyl)-5,6-dimethylcyclohexa-1,3-diene

C14H18N2O2 — CID 87786133

IUPAC2,6-bis(2-isocyanatoethyl)-5,6-dimethylcyclohexa-1,3-diene
SMILESCC1C=CC(CCN=C=O)=CC1(C)CCN=C=O
InChIInChI=1S/C14H18N2O2/c1-12-3-4-13(5-7-15-10-17)9-14(12,2)6-8-16-11-18/h3-4,9,12H,5-8H2,1-2H3
InChIKeyCLGLKIATCBJHCG-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.58
Rot. Bonds6

About 2,6-bis(2-isocyanatoethyl)-5,6-dimethylcyclohexa-1,3-diene

2,6-bis(2-isocyanatoethyl)-5,6-dimethylcyclohexa-1,3-diene (PubChem CID 87786133) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 2,6-bis(2-isocyanatoethyl)-5,6-dimethylcyclohexa-1,3-diene.

Molecular Properties

Compound Name2,6-bis(2-isocyanatoethyl)-5,6-dimethylcyclohexa-1,3-diene
PubChem CID87786133
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name2,6-bis(2-isocyanatoethyl)-5,6-dimethylcyclohexa-1,3-diene
SMILESCC1C=CC(CCN=C=O)=CC1(C)CCN=C=O
InChIInChI=1S/C14H18N2O2/c1-12-3-4-13(5-7-15-10-17)9-14(12,2)6-8-16-11-18/h3-4,9,12H,5-8H2,1-2H3
InChIKeyCLGLKIATCBJHCG-UHFFFAOYSA-N
XLogP2.58
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.58
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-bis(2-isocyanatoethyl)-5,6-dimethylcyclohexa-1,3-diene?
The IUPAC name of 2,6-bis(2-isocyanatoethyl)-5,6-dimethylcyclohexa-1,3-diene (CID 87786133) is 2,6-bis(2-isocyanatoethyl)-5,6-dimethylcyclohexa-1,3-diene.
What is the SMILES notation for 2,6-bis(2-isocyanatoethyl)-5,6-dimethylcyclohexa-1,3-diene?
The canonical SMILES for 2,6-bis(2-isocyanatoethyl)-5,6-dimethylcyclohexa-1,3-diene is CC1C=CC(CCN=C=O)=CC1(C)CCN=C=O.
What is the InChIKey of 2,6-bis(2-isocyanatoethyl)-5,6-dimethylcyclohexa-1,3-diene?
The InChIKey is CLGLKIATCBJHCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-12-3-4-13(5-7-15-10-17)9-14(12,2)6-8-16-11-18/h3-4,9,12H,5-8H2,1-2H3.
What are the key properties of 2,6-bis(2-isocyanatoethyl)-5,6-dimethylcyclohexa-1,3-diene?
2,6-bis(2-isocyanatoethyl)-5,6-dimethylcyclohexa-1,3-diene has a molecular weight of 246.31 g/mol, XLogP of 2.58, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(2-isocyanatoethyl)-5,6-dimethylcyclohexa-1,3-diene is sourced from PubChem (CID 87786133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).