3-(adamantan-1-yl)-3-oxopropanenitrile

3-(adamantan-1-yl)-3-oxopropanenitrile

CAS: 23938-42-3

Formula: C13H17NO

SMILES: O=C(CC#N)C12CC3CC(CC(C3)C1)C2

IUPAC: 3-(adamantan-1-yl)-3-oxopropanenitrile

InChI: InChI=1S/C13H17NO/c14-2-1-12(15)13-6-9-3-10(7-13)5-11(4-9)8-13/h9-11H,1,3-8H2

Composition: C (76.81%), H (8.43%), N (6.89%), O (7.87%)

Molar Mass: 203.285

Atom Count: 32

Heavy Atom Count: 15

Properties

Properties

Common Names	N/A
Aromatic Ring Count	0
Asymmetric Atom Count	0
Exact Mass	203.131014171
Formal Charge	0
FSP3	0.85
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	2
Hydrogen Bond Donor Count	0
InChIKey	ALVFKYUPAPUUIU-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	57.26
Topological Polar Surface Area	40.86
Polarizability	22.4
Ring Count	3
Rotatable Bond Count	2

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