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4-amino-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile

4-amino-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile

CAS: 1315350-04-9

Formula: C13H17BN2O2

SMILES: CC1(C)OB(OC1(C)C)C1=CC(=CC=C1N)C#N

IUPAC: 4-amino-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile

InChI: InChI=1S/C13H17BN2O2/c1-12(2)13(3,4)18-14(17-12)10-7-9(8-15)5-6-11(10)16/h5-7H,16H2,1-4H3

Composition: C (63.97%), H (7.02%), B (4.43%), N (11.48%), O (13.11%)

Molar Mass: 244.1

Atom Count: 35

Heavy Atom Count: 18

Properties
Properties
Common Names N/A
Aromatic Ring Count 1
Asymmetric Atom Count 0
Exact Mass 244.138308
Formal Charge 0
FSP3 0.46
Hetero Ring Count 1
Hydrogen Bond Acceptor Count 4
Hydrogen Bond Donor Count 1
InChIKey VRJYXVCVZGMIGS-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 66.14
Topological Polar Surface Area 68.27
Polarizability 26.97
Ring Count 2
Rotatable Bond Count 1

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