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3-[methoxy(methyl)carbamoyl]-5-nitrophenylboronic acid

3-[methoxy(methyl)carbamoyl]-5-nitrophenylboronic acid

CAS: 871332-84-2

Formula: C9H11BN2O6

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

IUPAC: {3-[methoxy(methyl)carbamoyl]-5-nitrophenyl}boronic acid

InChI: InChI=1S/C9H11BN2O6/c1-11(18-2)9(13)6-3-7(10(14)15)5-8(4-6)12(16)17/h3-5,14-15H,1-2H3

Composition: C (42.56%), H (4.37%), B (4.26%), N (11.03%), O (37.79%)

Molar Mass: 254.01

Atom Count: 29

Heavy Atom Count: 18

Properties
Properties
Common Names N/A
Aromatic Ring Count 1
Asymmetric Atom Count 0
Exact Mass 254.071016
Formal Charge 0
FSP3 0.22
Hetero Ring Count 0
Hydrogen Bond Acceptor Count 6
Hydrogen Bond Donor Count 2
InChIKey RJGIEMNJBJFOMQ-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 57.15
Topological Polar Surface Area 113.14
Polarizability 22.79
Ring Count 1
Rotatable Bond Count 4

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