carbonyl diisocyanate;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane

C15H18N4O5 — CID 160664763

IUPACcarbonyl diisocyanate;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane
SMILESCC1(C)CC(N=C=O)CC(C)(CN=C=O)C1.O=C=NC(=O)N=C=O
InChIInChI=1S/C12H18N2O2.C3N2O3/c1-11(2)4-10(14-9-16)5-12(3,6-11)7-13-8-15;6-1-4-3(8)5-2-7/h10H,4-7H2,1-3H3;
InChIKeyRMDIEQKQMQINKY-UHFFFAOYSA-N
MW334.33 g/mol
LogP2.02
Rot. Bonds3

About carbonyl diisocyanate;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane

carbonyl diisocyanate;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane (PubChem CID 160664763) has the molecular formula C15H18N4O5 and a molecular weight of 334.33 g/mol. Its IUPAC name is carbonyl diisocyanate;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane.

Molecular Properties

Compound Namecarbonyl diisocyanate;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane
PubChem CID160664763
Molecular FormulaC15H18N4O5
Molecular Weight334.33 g/mol
Exact Mass334.13
IUPAC Namecarbonyl diisocyanate;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane
SMILESCC1(C)CC(N=C=O)CC(C)(CN=C=O)C1.O=C=NC(=O)N=C=O
InChIInChI=1S/C12H18N2O2.C3N2O3/c1-11(2)4-10(14-9-16)5-12(3,6-11)7-13-8-15;6-1-4-3(8)5-2-7/h10H,4-7H2,1-3H3;
InChIKeyRMDIEQKQMQINKY-UHFFFAOYSA-N
XLogP2.02
TPSA134.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 carbonyl diisocyanate;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane?
The IUPAC name of carbonyl diisocyanate;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane (CID 160664763) is carbonyl diisocyanate;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane.
What is the SMILES notation for carbonyl diisocyanate;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane?
The canonical SMILES for carbonyl diisocyanate;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane is CC1(C)CC(N=C=O)CC(C)(CN=C=O)C1.O=C=NC(=O)N=C=O.
What is the InChIKey of carbonyl diisocyanate;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane?
The InChIKey is RMDIEQKQMQINKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2.C3N2O3/c1-11(2)4-10(14-9-16)5-12(3,6-11)7-13-8-15;6-1-4-3(8)5-2-7/h10H,4-7H2,1-3H3;.
What are the key properties of carbonyl diisocyanate;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane?
carbonyl diisocyanate;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane has a molecular weight of 334.33 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for carbonyl diisocyanate;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane is sourced from PubChem (CID 160664763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).