chempirical

1-Isocyanatoadamantane

C11H15NOCAS 4411-25-0177.25 g/mol

Open in Covalent MOL file
NO
Isocyanate

Properties

Molecular formula
C11H15NO
Molar mass
177.25 g/mol
Exact mass
177.1154 Da
logP
2.29Crippen estimate
Polar surface area
29.4 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
4411-25-0
SMILES
C1C2CC3CC1CC(C2)(C3)N=C=O
InChIKey
VBHCPGFCIQDXGZ-UHFFFAOYSA-N
InChI
InChI=1S/C11H15NO/c13-7-12-11-4-8-1-9(5-11)3-10(2-8)6-11/h8-10H,1-6H2

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Names and synonyms

1 names
  • 1-Adamantyl isocyanate

Work with 1-Isocyanatoadamantane

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Adamantyl isothiocyanate4411-26-154 % similar 1-Acetamidoadamantane880-52-439 % similar Hydrogenated MDI5124-30-138 % similar tert-Butyl isocyanate1609-86-535 % similar Trichloromethyl isocyanate30121-98-335 % similar 1-Adamantanecarboxaldehyde2094-74-832 % similar 1-Cyanoadamantane23074-42-232 % similar Di-1-adamantylphosphine131211-27-331 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

(3S)-1-(Phenylmethyl)-3-pyrrolidinol101385-90-4 (R)-(+)-1-Benzyl-3-pyrrolidinol101930-07-8 2-(3-Methoxyphenyl)pyrrolidine103861-77-4 4-N-Butylbenzamide107377-07-1 4-(Diethylamino)benzaldehyde120-21-8 N,N-Diethylbenzamide1696-17-9 1-Propanol,2-methyl-2-[(phenylmethylene)amino]-22563-90-2 4-Phenoxypiperidine3202-33-3

Elsewhere

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