1-(1-isocyanatocyclohexyl)adamantane

C17H25NO — CID 175283465

IUPAC1-(1-isocyanatocyclohexyl)adamantane
SMILESO=C=NC1(C23CC4CC(CC(C4)C2)C3)CCCCC1
InChIInChI=1S/C17H25NO/c19-12-18-17(4-2-1-3-5-17)16-9-13-6-14(10-16)8-15(7-13)11-16/h13-15H,1-11H2
InChIKeyKLACWBJDRJTFEZ-UHFFFAOYSA-N
MW259.39 g/mol
LogP4.24
Rot. Bonds2

About 1-(1-isocyanatocyclohexyl)adamantane

1-(1-isocyanatocyclohexyl)adamantane (PubChem CID 175283465) has the molecular formula C17H25NO and a molecular weight of 259.39 g/mol. Its IUPAC name is 1-(1-isocyanatocyclohexyl)adamantane.

Molecular Properties

Compound Name1-(1-isocyanatocyclohexyl)adamantane
PubChem CID175283465
Molecular FormulaC17H25NO
Molecular Weight259.39 g/mol
Exact Mass259.19
IUPAC Name1-(1-isocyanatocyclohexyl)adamantane
SMILESO=C=NC1(C23CC4CC(CC(C4)C2)C3)CCCCC1
InChIInChI=1S/C17H25NO/c19-12-18-17(4-2-1-3-5-17)16-9-13-6-14(10-16)8-15(7-13)11-16/h13-15H,1-11H2
InChIKeyKLACWBJDRJTFEZ-UHFFFAOYSA-N
XLogP4.24
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 54.24
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-isocyanato-2-(1-isocyanatocyclononyl)thionane
CID 88646411
1-isocyanatotricyclo[3.3.1.03,7]nonane
CID 139505844
2,2,6,6-tetrakis(1-adamantyl)piperidine
CID 177432653
1-isocyanatocyclohexane-1-carbonitrile
CID 22163512
1-(1-methylcyclohexyl)adamantane carbonate
CID 22447747
1-(1-adamantyl)-N,N-dimethylcyclopentan-1-amine
CID 512345
3-isocyanatoadamantan-1-amine
CID 18410459
(5S,7R)-3-isocyanatoadamantan-1-ol
CID 130758661
1-isocyanatocyclopentane-1-carbonitrile
CID 22163505
2-isocyanatospiro[2.4]heptane
CID 83826202
1-(1,1-difluoroethyl)-1-isocyanatocycloheptane
CID 84777143
bicyclo[1.1.1]pentane;cyclobutane;cycloheptane;cyclohexane;cyclopentane;cyclopropane
CID 162048501

Frequently Asked Questions

What is the IUPAC name of 1-(1-isocyanatocyclohexyl)adamantane?
The IUPAC name of 1-(1-isocyanatocyclohexyl)adamantane (CID 175283465) is 1-(1-isocyanatocyclohexyl)adamantane.
What is the SMILES notation for 1-(1-isocyanatocyclohexyl)adamantane?
The canonical SMILES for 1-(1-isocyanatocyclohexyl)adamantane is O=C=NC1(C23CC4CC(CC(C4)C2)C3)CCCCC1.
What is the InChIKey of 1-(1-isocyanatocyclohexyl)adamantane?
The InChIKey is KLACWBJDRJTFEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO/c19-12-18-17(4-2-1-3-5-17)16-9-13-6-14(10-16)8-15(7-13)11-16/h13-15H,1-11H2.
What are the key properties of 1-(1-isocyanatocyclohexyl)adamantane?
1-(1-isocyanatocyclohexyl)adamantane has a molecular weight of 259.39 g/mol, XLogP of 4.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-isocyanatocyclohexyl)adamantane is sourced from PubChem (CID 175283465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).