5,6-bis(isocyanatomethyl)-3,3,5-trimethylcyclohexene

C13H18N2O2 — CID 157356904

IUPAC5,6-bis(isocyanatomethyl)-3,3,5-trimethylcyclohexene
SMILESCC1(C)C=CC(CN=C=O)C(C)(CN=C=O)C1
InChIInChI=1S/C13H18N2O2/c1-12(2)5-4-11(6-14-9-16)13(3,7-12)8-15-10-17/h4-5,11H,6-8H2,1-3H3
InChIKeyBIEQIJKAORSVCZ-UHFFFAOYSA-N
MW234.30 g/mol
LogP2.27
Rot. Bonds4

About 5,6-bis(isocyanatomethyl)-3,3,5-trimethylcyclohexene

5,6-bis(isocyanatomethyl)-3,3,5-trimethylcyclohexene (PubChem CID 157356904) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 5,6-bis(isocyanatomethyl)-3,3,5-trimethylcyclohexene.

Molecular Properties

Compound Name5,6-bis(isocyanatomethyl)-3,3,5-trimethylcyclohexene
PubChem CID157356904
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name5,6-bis(isocyanatomethyl)-3,3,5-trimethylcyclohexene
SMILESCC1(C)C=CC(CN=C=O)C(C)(CN=C=O)C1
InChIInChI=1S/C13H18N2O2/c1-12(2)5-4-11(6-14-9-16)13(3,7-12)8-15-10-17/h4-5,11H,6-8H2,1-3H3
InChIKeyBIEQIJKAORSVCZ-UHFFFAOYSA-N
XLogP2.27
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.27
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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Related Compounds

4-(Isocyanatomethyl)cyclohex-1-ene
CID 63109960
Diisocyanic acid, diester with 4,5-dihexyl-6-(10-hydroxydec-1-enyl)cyclohex-2-ene-1-octanol
CID 90881
5-(Isocyanatomethyl)-6,6-dimethyl-1-prop-1-en-2-ylcyclohexa-1,3-diene
CID 19608925
4-(2-Isocyanatoethyl)cyclohex-1-ene
CID 20288532
(E)-5-ethyl-8-isocyanato-5-(isocyanatomethyl)oct-3-ene
CID 21694464
1-(Isocyanatomethyl)-5,6-dimethyl-5-prop-1-en-2-ylcyclohexa-1,3-diene
CID 22171919
4,4-Bis(2-isocyanatoethyl)cyclohexene
CID 22238591
4,5-bis[(E)-hept-1-enyl]-3,6-bis(9-isocyanatononyl)cyclohexene
CID 22475761
5-Hexyl-3,4-bis(8-isocyanatooctyl)-4-octylcyclohexene
CID 23170973
3,4-dihexyl-5-[(E)-10-isocyanatodec-1-enyl]-6-(8-isocyanatooctyl)cyclohexene
CID 49791753
4,5-Bis(hept-1-enyl)-3,6-bis(9-isocyanatononyl)cyclohexene
CID 54252565
3,6-Diisocyanato-4-methylcyclohexene
CID 56980296

Frequently Asked Questions

What is the IUPAC name of 5,6-bis(isocyanatomethyl)-3,3,5-trimethylcyclohexene?
The IUPAC name of 5,6-bis(isocyanatomethyl)-3,3,5-trimethylcyclohexene (CID 157356904) is 5,6-bis(isocyanatomethyl)-3,3,5-trimethylcyclohexene.
What is the SMILES notation for 5,6-bis(isocyanatomethyl)-3,3,5-trimethylcyclohexene?
The canonical SMILES for 5,6-bis(isocyanatomethyl)-3,3,5-trimethylcyclohexene is CC1(C)C=CC(CN=C=O)C(C)(CN=C=O)C1.
What is the InChIKey of 5,6-bis(isocyanatomethyl)-3,3,5-trimethylcyclohexene?
The InChIKey is BIEQIJKAORSVCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-12(2)5-4-11(6-14-9-16)13(3,7-12)8-15-10-17/h4-5,11H,6-8H2,1-3H3.
What are the key properties of 5,6-bis(isocyanatomethyl)-3,3,5-trimethylcyclohexene?
5,6-bis(isocyanatomethyl)-3,3,5-trimethylcyclohexene has a molecular weight of 234.30 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-bis(isocyanatomethyl)-3,3,5-trimethylcyclohexene is sourced from PubChem (CID 157356904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).