anisole;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane

C19H26N2O3 — CID 174907101

IUPACanisole;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane
SMILESCC1(C)CC(N=C=O)CC(C)(CN=C=O)C1.COc1ccccc1
InChIInChI=1S/C12H18N2O2.C7H8O/c1-11(2)4-10(14-9-16)5-12(3,6-11)7-13-8-15;1-8-7-5-3-2-4-6-7/h10H,4-7H2,1-3H3;2-6H,1H3
InChIKeyVDOGKJWABODWNE-UHFFFAOYSA-N
MW330.43 g/mol
LogP3.94
Rot. Bonds4

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

anisole;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane (PubChem CID 174907101) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is anisole;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane.

Molecular Properties

Compound Nameanisole;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane
PubChem CID174907101
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC Nameanisole;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane
SMILESCC1(C)CC(N=C=O)CC(C)(CN=C=O)C1.COc1ccccc1
InChIInChI=1S/C12H18N2O2.C7H8O/c1-11(2)4-10(14-9-16)5-12(3,6-11)7-13-8-15;1-8-7-5-3-2-4-6-7/h10H,4-7H2,1-3H3;2-6H,1H3
InChIKeyVDOGKJWABODWNE-UHFFFAOYSA-N
XLogP3.94
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 anisole;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane?
The IUPAC name of anisole;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane (CID 174907101) is anisole;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane.
What is the SMILES notation for anisole;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane?
The canonical SMILES for anisole;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane is CC1(C)CC(N=C=O)CC(C)(CN=C=O)C1.COc1ccccc1.
What is the InChIKey of anisole;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane?
The InChIKey is VDOGKJWABODWNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2.C7H8O/c1-11(2)4-10(14-9-16)5-12(3,6-11)7-13-8-15;1-8-7-5-3-2-4-6-7/h10H,4-7H2,1-3H3;2-6H,1H3.
What are the key properties of anisole;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane?
anisole;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane has a molecular weight of 330.43 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for anisole;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane is sourced from PubChem (CID 174907101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).