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3-(dimethylcarbamoyl)-5-nitrophenylboronic acid

3-(dimethylcarbamoyl)-5-nitrophenylboronic acid

CAS: 874219-44-0

Formula: C9H11BN2O5

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

IUPAC: [3-(dimethylcarbamoyl)-5-nitrophenyl]boronic acid

InChI: InChI=1S/C9H11BN2O5/c1-11(2)9(13)6-3-7(10(14)15)5-8(4-6)12(16)17/h3-5,14-15H,1-2H3

Composition: C (45.42%), H (4.66%), B (4.54%), N (11.77%), O (33.61%)

Molar Mass: 238.01

Atom Count: 28

Heavy Atom Count: 17

Properties
Properties
Common Names N/A
Aromatic Ring Count 1
Asymmetric Atom Count 0
Exact Mass 238.076101
Formal Charge 0
FSP3 0.22
Hetero Ring Count 0
Hydrogen Bond Acceptor Count 5
Hydrogen Bond Donor Count 2
InChIKey CMEDBCAYQJUDQF-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 55.8
Topological Polar Surface Area 103.91
Polarizability 22.03
Ring Count 1
Rotatable Bond Count 3

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Purity LeadTime CAS PacketSize UnitPrice
98% <6 Days 874219-44-0 $246.10-$1,713.50$246.10$491.05$898.15$1,713.50
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