3-isocyanato-1,1,2,2,5,5-hexamethylcyclohexane

C13H23NO — CID 175020162

IUPAC3-isocyanato-1,1,2,2,5,5-hexamethylcyclohexane
SMILESCC1(C)CC(N=C=O)C(C)(C)C(C)(C)C1
InChIInChI=1S/C13H23NO/c1-11(2)7-10(14-9-15)13(5,6)12(3,4)8-11/h10H,7-8H2,1-6H3
InChIKeyIWKOOAZXYDBREL-UHFFFAOYSA-N
MW209.33 g/mol
LogP3.56
Rot. Bonds1

About 3-isocyanato-1,1,2,2,5,5-hexamethylcyclohexane

3-isocyanato-1,1,2,2,5,5-hexamethylcyclohexane (PubChem CID 175020162) has the molecular formula C13H23NO and a molecular weight of 209.33 g/mol. Its IUPAC name is 3-isocyanato-1,1,2,2,5,5-hexamethylcyclohexane.

Molecular Properties

Compound Name3-isocyanato-1,1,2,2,5,5-hexamethylcyclohexane
PubChem CID175020162
Molecular FormulaC13H23NO
Molecular Weight209.33 g/mol
Exact Mass209.18
IUPAC Name3-isocyanato-1,1,2,2,5,5-hexamethylcyclohexane
SMILESCC1(C)CC(N=C=O)C(C)(C)C(C)(C)C1
InChIInChI=1S/C13H23NO/c1-11(2)7-10(14-9-15)13(5,6)12(3,4)8-11/h10H,7-8H2,1-6H3
InChIKeyIWKOOAZXYDBREL-UHFFFAOYSA-N
XLogP3.56
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.33
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

2-isocyanatospiro[2.4]heptane
CID 83826202
5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane;hydrate
CID 156767623
1,2,6-triisocyanato-1-methylcyclohexane
CID 134249349
3-isocyanato-1,1,5-trimethylcyclohexane
CID 12766933
3-(5-isocyanato-1,3,3-trimethylcyclohexyl)propanal
CID 89264608
1-[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]-3,5-dimethyl-1,3,5-triazinane-2,4,6-trione
CID 139372419
trans-(2S,3S)-2,3-diisocyanato-1,1-dimethylcyclopropane
CID 131167739
ethane-1,2-diol;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane
CID 88640831
acetic acid;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane
CID 160785283
2-isocyanato-4-(isocyanatomethyl)-1,1-dimethylcyclobutane
CID 12670803
1-isocyanato-1,3-dimethylcyclobutane
CID 115011115
N-ethylethanamine;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane
CID 174707483

Frequently Asked Questions

What is the IUPAC name of 3-isocyanato-1,1,2,2,5,5-hexamethylcyclohexane?
The IUPAC name of 3-isocyanato-1,1,2,2,5,5-hexamethylcyclohexane (CID 175020162) is 3-isocyanato-1,1,2,2,5,5-hexamethylcyclohexane.
What is the SMILES notation for 3-isocyanato-1,1,2,2,5,5-hexamethylcyclohexane?
The canonical SMILES for 3-isocyanato-1,1,2,2,5,5-hexamethylcyclohexane is CC1(C)CC(N=C=O)C(C)(C)C(C)(C)C1.
What is the InChIKey of 3-isocyanato-1,1,2,2,5,5-hexamethylcyclohexane?
The InChIKey is IWKOOAZXYDBREL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO/c1-11(2)7-10(14-9-15)13(5,6)12(3,4)8-11/h10H,7-8H2,1-6H3.
What are the key properties of 3-isocyanato-1,1,2,2,5,5-hexamethylcyclohexane?
3-isocyanato-1,1,2,2,5,5-hexamethylcyclohexane has a molecular weight of 209.33 g/mol, XLogP of 3.56, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyanato-1,1,2,2,5,5-hexamethylcyclohexane is sourced from PubChem (CID 175020162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).