chempirical

3-Cyano-4-(1-methylethoxy)benzoic acid

C11H11NO3CAS 258273-31-3205.21 g/mol

Open in Covalent MOL file
OOOHN
Carboxylic acidEtherNitrile

Properties

Molecular formula
C11H11NO3
Molar mass
205.21 g/mol
Exact mass
205.0739 Da
logP
2.04Crippen estimate
Polar surface area
70.3 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
3

Identifiers

CAS number
258273-31-3
SMILES
CC(C)Oc1ccc(C(=O)O)cc1C#N
InChIKey
FQGLEMDXDTZJMJ-UHFFFAOYSA-N
InChI
InChI=1S/C11H11NO3/c1-7(2)15-10-4-3-8(11(13)14)5-9(10)6-12/h3-5,7H,1-2H3,(H,13,14)

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

Names and synonyms

5 names
  • Benzoic acid, 3-cyano-4-(1-methylethoxy)-
  • 3-Cyano-4-isopropyloxybenzoic acid
  • 3-Cyano-4-isopropoxybenzoic acid
  • 3-Cyano-4-[(1-methylethyl)oxy]benzoic acid
  • 3-Cyano-4-(propan-2-yloxy)benzoic acid

Work with 3-Cyano-4-(1-methylethoxy)benzoic 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

4-(1-Methylethoxy)benzoic acid13205-46-452 % similar 4-Cyano-3-fluorobenzoic acid176508-81-951 % similar 3-Cyano-1H-indole-5-carboxylic acid889942-87-447 % similar Veratric acid93-07-245 % similar 4-Cyanobenzoic acid619-65-845 % similar 3-Cyanobenzoic acid1877-72-144 % similar 4-Methoxy-1,3-benzenedicarboxylic acid2206-43-143 % similar 3-Amino-4-methoxybenzoic acid2840-26-843 % similar

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

Same formula

(S)-1-Benzyl-3-hydroxypyrrolidine-2,5-dione101469-91-4 Methyl 4-methoxy-1H-indole-2-carboxylate111258-23-2 Rel-(3R,4S)-3-(acetyloxy)-4-phenyl-2-azetidinone133066-59-8 6,7-Dimethoxy-4-hydroxyquinoline13425-93-9 (2Z)-4-Oxo-4-[(phenylmethyl)amino]-2-butenoic acid15329-69-8 Ethyl 5-aminobenzofuran-2-carboxylate174775-48-5 Indole-3-lactic acid1821-52-9 Ethyl 5-hydroxy-1H-indole-2-carboxylate24985-85-1

Elsewhere

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