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

C12H20N2O3 — CID 156767623

IUPAC5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane;hydrate
SMILESCC1(C)CC(N=C=O)CC(C)(CN=C=O)C1.O
InChIInChI=1S/C12H18N2O2.H2O/c1-11(2)4-10(14-9-16)5-12(3,6-11)7-13-8-15;/h10H,4-7H2,1-3H3;1H2
InChIKeyDSZLWOLJGMTGLI-UHFFFAOYSA-N
MW240.30 g/mol
LogP1.42
Rot. Bonds3

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

5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane;hydrate (PubChem CID 156767623) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane;hydrate.

Molecular Properties

Compound Name5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane;hydrate
PubChem CID156767623
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Name5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane;hydrate
SMILESCC1(C)CC(N=C=O)CC(C)(CN=C=O)C1.O
InChIInChI=1S/C12H18N2O2.H2O/c1-11(2)4-10(14-9-16)5-12(3,6-11)7-13-8-15;/h10H,4-7H2,1-3H3;1H2
InChIKeyDSZLWOLJGMTGLI-UHFFFAOYSA-N
XLogP1.42
TPSA90.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.42
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 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane;hydrate?
The IUPAC name of 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane;hydrate (CID 156767623) is 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane;hydrate.
What is the SMILES notation for 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane;hydrate?
The canonical SMILES for 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane;hydrate is CC1(C)CC(N=C=O)CC(C)(CN=C=O)C1.O.
What is the InChIKey of 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane;hydrate?
The InChIKey is DSZLWOLJGMTGLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2.H2O/c1-11(2)4-10(14-9-16)5-12(3,6-11)7-13-8-15;/h10H,4-7H2,1-3H3;1H2.
What are the key properties of 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane;hydrate?
5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane;hydrate has a molecular weight of 240.30 g/mol, XLogP of 1.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane;hydrate is sourced from PubChem (CID 156767623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).