chempirical

(3-Ethoxycarbonyl-5-nitrophenyl)boronic acid

C9H10BNO6CAS 850568-37-5238.99 g/mol

Open in Covalent MOL file
BN+OO−OOHOHO
Boronic acidEsterNitro

Properties

Molecular formula
C9H10BNO6
Molar mass
238.99 g/mol
Exact mass
239.0601 Da
logP
-0.55Crippen estimate
Polar surface area
109.9 Ų
H-bond donors / acceptors
2 / 6
Rotatable bonds
4

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
850568-37-5
SMILES
B(C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)OCC)(O)O
InChIKey
JTIBFRZYCUDXOK-UHFFFAOYSA-N
InChI
InChI=1S/C9H10BNO6/c1-2-17-9(12)6-3-7(10(13)14)5-8(4-6)11(15)16/h3-5,13-14H,2H2,1H3

Weigh it out

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Work with (3-Ethoxycarbonyl-5-nitrophenyl)boronic acid

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

1,3-Diethyl 5-nitro-1,3-benzenedicarboxylate10560-13-174 % similar Ethyl 3,5-dinitrobenzoate618-71-374 % similar 3-Methoxycarbonyl-5-nitrophenylboronic acid117342-20-872 % similar 3-Benzyloxycarbonyl-5-nitrophenylboronic acid380430-62-669 % similar Ethyl m-nitrobenzoate618-98-460 % similar 3-Carboxy-5-nitrophenylboronic acid101084-81-560 % similar Ethyl 4-nitrobenzoate99-77-459 % similar (3-Ethoxycarbonylphenyl)boronic acid4334-87-656 % similar

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

Same formula

4-Ethoxycarbonyl-2-nitrophenylboronic acid5785-70-6

Elsewhere

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