chempirical

4-(4-Bromo-3-(1,3-dioxolan-2-yl)phenoxy)benzonitrile

C16H12BrNO3CAS 1217366-74-9346.18 g/mol

Open in Covalent MOL file
OOONBr
AcetalAryl halideEtherNitrile

Properties

Molecular formula
C16H12BrNO3
Molar mass
346.18 g/mol
Exact mass
345.0001 Da
logP
4.16Crippen estimate
Polar surface area
51.5 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
3

Identifiers

CAS number
1217366-74-9
SMILES
C1COC(O1)C2=C(C=CC(=C2)OC3=CC=C(C=C3)C#N)Br
InChIKey
LYBDMDIHPQNASE-UHFFFAOYSA-N
InChI
InChI=1S/C16H12BrNO3/c17-15-6-5-13(9-14(15)16-19-7-8-20-16)21-12-3-1-11(10-18)2-4-12/h1-6,9,16H,7-8H2

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Type any one amount. The others follow from the molar mass.

Work with 4-(4-Bromo-3-(1,3-dioxolan-2-yl)phenoxy)benzonitrile

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

4-(4-Bromo-3-formylphenoxy)benzonitrile906673-54-953 % similar Crisaborole906673-24-340 % similar 4-Bromo-3-fluorobenzonitrile133059-44-638 % similar 4′-Ethoxy[1,1′-biphenyl]-4-carbonitrile58743-78-536 % similar 3-Bromo-4-methoxybenzonitrile117572-79-935 % similar 4-Butoxybenzonitrile5203-14-535 % similar 4-Methoxybenzonitrile874-90-835 % similar 3-Bromo-4-hydroxybenzonitrile2315-86-835 % similar

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

Elsewhere

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