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4-(methoxycarbonyl)-3-nitrophenylboronic acid

4-(methoxycarbonyl)-3-nitrophenylboronic acid

CAS: 85107-56-8

Formula: C8H8BNO6

SMILES: COC(=O)C1=CC=C(C=C1[N+]([O-])=O)B(O)O

IUPAC: [4-(methoxycarbonyl)-3-nitrophenyl]boronic acid

InChI: InChI=1S/C8H8BNO6/c1-16-8(11)6-3-2-5(9(12)13)4-7(6)10(14)15/h2-4,12-13H,1H3

Composition: C (42.71%), H (3.58%), B (4.81%), N (6.23%), O (42.67%)

Molar Mass: 224.96

Atom Count: 24

Heavy Atom Count: 16

Properties
Properties
Common Names N/A
Aromatic Ring Count 1
Asymmetric Atom Count 0
Exact Mass 225.044467
Formal Charge 0
FSP3 0.12
Hetero Ring Count 0
Hydrogen Bond Acceptor Count 5
Hydrogen Bond Donor Count 2
InChIKey NLNDQDNATQPFEC-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 48.95
Topological Polar Surface Area 109.9
Polarizability 19.99
Ring Count 1
Rotatable Bond Count 4

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