4-Acetamidocinnamic acid

C11H11NO3CAS 7152-04-7205.21 g/mol

Open in Covalent MOL file
ONHOOH
AlkeneAmideCarboxylic acid

Properties

Molecular formula
C11H11NO3
Molar mass
205.21 g/mol
Exact mass
205.0739 Da
logP
1.74Crippen estimate
Polar surface area
66.4 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
3
Double bonds
EE/Z, in SMILES order

Hazards

Warning
Irritant (GHS07)

Aggregated from 42 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P301+P317, P330, P501

Identifiers

CAS number
7152-04-7
SMILES
CC(=O)NC1=CC=C(C=C1)/C=C/C(=O)O
InChIKey
WGMFHSADKZJPGR-QPJJXVBHSA-N
InChI
InChI=1S/C11H11NO3/c1-8(13)12-10-5-2-9(3-6-10)4-7-11(14)15/h2-7H,1H3,(H,12,13)(H,14,15)/b7-4+
Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 11.50 (br s, 1H), 7.61 (d, J = 16.8 Hz, 1H), 7.45 (m, J = 7.7 Hz, 2H), 7.40 (br s, 1H), 7.35 (m, J = 7.7 Hz, 2H), 6.41 (d, J = 16.8 Hz, 1H), 2.02 (s, 3H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 172.2, 171.1, 145.6, 137.4, 133.1, 126.3, 120.3, 117.3, 19.7.
[M + H]+
[M + H]+ Calcd for C11H12NO3 206.0812
[M + Na]+
[M + Na]+ Calcd for C11H11NNaO3 228.0631
[M − H]−
[M − H]− Calcd for C11H10NO3 204.0666
Elemental analysis
Anal. Calcd for C11H11NO3: C, 64.38; H, 5.40; N, 6.83.

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Work with 4-Acetamidocinnamic 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

p-Phenylenediacrylic acid16323-43-663 % similar 4-Acetamidobenzaldehyde122-85-057 % similar 4-Methylcinnamic acid1866-39-357 % similar N,N'-Diacetyl-p-phenylenediamine140-50-156 % similar 3-(4-Formylphenyl)-2-propenoic acid23359-08-254 % similar (E)-P-Coumaric acid501-98-454 % similar p-Coumaric acid7400-08-054 % similar (E)-Cinnamic acid140-10-353 % 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 7-Amino-4-(methoxymethyl)-2H-chromen-2-one175205-10-4 Indole-3-lactic acid1821-52-9

Elsewhere

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