3-(2-methoxy-4-nitrophenyl)-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea

3-(2-methoxy-4-nitrophenyl)-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea

CAS: 2096998-09-1

Formula: C20H24BN3O6

SMILES: COC1=CC(=CC=C1NC(=O)NC1=CC=CC(=C1)B1OC(C)(C)C(C)(C)O1)[N+]([O-])=O

IUPAC: 3-(2-methoxy-4-nitrophenyl)-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea

InChI: InChI=1S/C20H24BN3O6/c1-19(2)20(3,4)30-21(29-19)13-7-6-8-14(11-13)22-18(25)23-16-10-9-15(24(26)27)12-17(16)28-5/h6-12H,1-5H3,(H2,22,23,25)

Composition: C (58.13%), H (5.85%), B (2.62%), N (10.17%), O (23.23%)

Molar Mass: 413.24

Atom Count: 54

Heavy Atom Count: 30

Properties

Properties

Common Names	N/A
Aromatic Ring Count	2
Asymmetric Atom Count	0
Exact Mass	413.175816
Formal Charge	0
FSP3	0.35
Hetero Ring Count	1
Hydrogen Bond Acceptor Count	6
Hydrogen Bond Donor Count	2
InChIKey	KUUJXUKRZQTSMM-UHFFFAOYSA-N
Lipinski's Rule of Five
Molar Refractivity	108.49
Topological Polar Surface Area	111.96
Polarizability	42.17
Ring Count	3
Rotatable Bond Count	5

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