1-Isocyanatoadamantane

C₁₁H₁₅NOCAS 4411-25-0177.25 g/mol

Open in Covalent MOL file

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 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed97.7% of notifiers
H312 Harmful in contact with skin95.3% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled97.7% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 43 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

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

Weigh it out

Type any one amount. The others follow from the molar mass.

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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