1,5-diisocyanato-2-(isocyanatomethyl)-1,3,3-trimethylcyclohexane

C13H17N3O3 — CID 175869934

IUPAC1,5-diisocyanato-2-(isocyanatomethyl)-1,3,3-trimethylcyclohexane
SMILESCC1(C)CC(N=C=O)CC(C)(N=C=O)C1CN=C=O
InChIInChI=1S/C13H17N3O3/c1-12(2)4-10(15-8-18)5-13(3,16-9-19)11(12)6-14-7-17/h10-11H,4-6H2,1-3H3
InChIKeyRAYCMOUYVVOAQR-UHFFFAOYSA-N
MW263.30 g/mol
LogP1.56
Rot. Bonds4

About 1,5-diisocyanato-2-(isocyanatomethyl)-1,3,3-trimethylcyclohexane

1,5-diisocyanato-2-(isocyanatomethyl)-1,3,3-trimethylcyclohexane (PubChem CID 175869934) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is 1,5-diisocyanato-2-(isocyanatomethyl)-1,3,3-trimethylcyclohexane.

Molecular Properties

Compound Name1,5-diisocyanato-2-(isocyanatomethyl)-1,3,3-trimethylcyclohexane
PubChem CID175869934
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name1,5-diisocyanato-2-(isocyanatomethyl)-1,3,3-trimethylcyclohexane
SMILESCC1(C)CC(N=C=O)CC(C)(N=C=O)C1CN=C=O
InChIInChI=1S/C13H17N3O3/c1-12(2)4-10(15-8-18)5-13(3,16-9-19)11(12)6-14-7-17/h10-11H,4-6H2,1-3H3
InChIKeyRAYCMOUYVVOAQR-UHFFFAOYSA-N
XLogP1.56
TPSA88.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 1,5-diisocyanato-2-(isocyanatomethyl)-1,3,3-trimethylcyclohexane?
The IUPAC name of 1,5-diisocyanato-2-(isocyanatomethyl)-1,3,3-trimethylcyclohexane (CID 175869934) is 1,5-diisocyanato-2-(isocyanatomethyl)-1,3,3-trimethylcyclohexane.
What is the SMILES notation for 1,5-diisocyanato-2-(isocyanatomethyl)-1,3,3-trimethylcyclohexane?
The canonical SMILES for 1,5-diisocyanato-2-(isocyanatomethyl)-1,3,3-trimethylcyclohexane is CC1(C)CC(N=C=O)CC(C)(N=C=O)C1CN=C=O.
What is the InChIKey of 1,5-diisocyanato-2-(isocyanatomethyl)-1,3,3-trimethylcyclohexane?
The InChIKey is RAYCMOUYVVOAQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-12(2)4-10(15-8-18)5-13(3,16-9-19)11(12)6-14-7-17/h10-11H,4-6H2,1-3H3.
What are the key properties of 1,5-diisocyanato-2-(isocyanatomethyl)-1,3,3-trimethylcyclohexane?
1,5-diisocyanato-2-(isocyanatomethyl)-1,3,3-trimethylcyclohexane has a molecular weight of 263.30 g/mol, XLogP of 1.56, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-diisocyanato-2-(isocyanatomethyl)-1,3,3-trimethylcyclohexane is sourced from PubChem (CID 175869934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).