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

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

CAS: 775351-58-1

Formula: C13H15BN2O4

SMILES: CC1(C)OB(OC1(C)C)C1=CC=C(C=C1[N+]([O-])=O)C#N

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

InChI: InChI=1S/C13H15BN2O4/c1-12(2)13(3,4)20-14(19-12)10-6-5-9(8-15)7-11(10)16(17)18/h5-7H,1-4H3

Composition: C (56.97%), H (5.52%), B (3.94%), N (10.22%), O (23.35%)

Molar Mass: 274.08

Atom Count: 35

Heavy Atom Count: 20

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	274.112487
Formal Charge	0
FSP3	0.46
Hetero Ring Count	1
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	0
InChIKey	PNQFLPGHZXHUKN-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	67.76
Topological Polar Surface Area	85.39
Polarizability	27.72
Ring Count	2
Rotatable Bond Count	2

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