chempirical

3,3-Dimethyl-6-nitrobenzo[C][1,2]oxaborol-1(3H)-ol

C9H10BNO4CAS 1266084-47-2206.99 g/mol

Open in Covalent MOL file
BN+OO−OHO
Nitro

Properties

Molecular formula
C9H10BNO4
Molar mass
206.99 g/mol
Exact mass
207.0703 Da
logP
0.55Crippen estimate
Polar surface area
72.6 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
1

Identifiers

CAS number
1266084-47-2
SMILES
B1(C2=C(C=CC(=C2)[N+](=O)[O-])C(O1)(C)C)O
InChIKey
MUNRAMHQIFHFBM-UHFFFAOYSA-N
InChI
InChI=1S/C9H10BNO4/c1-9(2)7-4-3-6(11(13)14)5-8(7)10(12)15-9/h3-5,12H,1-2H3

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Work with 3,3-Dimethyl-6-nitrobenzo[C][1,2]oxaborol-1(3H)-ol

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

3,3-Dimethylbenzo[C][1,2]oxaborol-1(3H)-ol221352-10-950 % similar 2-Fluoro-5-nitrophenylboronic acid pinacol ester425378-68-348 % similar (2-Methyl-5-nitrophenyl)boronic acid100960-11-048 % similar 4-Nitrophenylboronic acid pinacol ester171364-83-343 % similar 2-Methyl-4-nitrobenzotrifluoride1960-52-742 % similar Dimethyl 4-nitrophthalate610-22-041 % similar 4-Nitrophthalic anhydride5466-84-240 % similar 2,3,3-Trimethyl-5-nitroindolenine3484-22-839 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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