chempirical

3-(3-Nitrophenyl)-2-propenoic acid

C9H7NO4CAS 555-68-0193.16 g/mol

Open in Covalent MOL file
OHON+OO−
AlkeneCarboxylic acidNitro

Properties

Molecular formula
C9H7NO4
Molar mass
193.16 g/mol
Exact mass
193.0375 Da
Melting point
179 °C
logP
1.69Crippen estimate
Polar surface area
80.4 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
3

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
555-68-0
SMILES
O=C(O)C=Cc1cccc([N+](=O)[O-])c1
InChIKey
WWXMVRYHLZMQIG-UHFFFAOYSA-N
InChI
InChI=1S/C9H7NO4/c11-9(12)5-4-7-2-1-3-8(6-7)10(13)14/h1-6H,(H,11,12)

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Names and synonyms

9 names
  • 2-Propenoic acid, 3-(3-nitrophenyl)-
  • Cinnamic acid, m-nitro-
  • m-Nitrocinnamic acid
  • 3-Nitrocinnamic acid
  • 3-Nitrobenzenepropenoic acid
  • 3-(3-Nitrophenyl)acrylic acid
  • 3′-Nitrocinnamic acid
  • Ethyl 3-(3-nitrophenyl)-2-propenoate
  • NSC 5408

Reactions

Work with 3-(3-Nitrophenyl)-2-propenoic 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-Chloro-3-nitrocinnamic acid20797-48-262 % similar 2-Chloro-5-nitrocinnamic acid36015-19-762 % similar Ethyl m-nitrocinnamate5396-71-460 % similar Aloe barbadensis extract85507-69-358 % similar (2E)-3-(3-Fluorophenyl)-2-propenoic acid20595-30-657 % similar 3-(3-Fluorophenyl)-2-propenoic acid458-46-857 % similar (2E)-3-(3-Chlorophenyl)-2-propenoic acid14473-90-656 % similar trans-3-Hydroxycinnamic acid14755-02-356 % similar

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

Same formula

5-(2-Nitroethenyl)-1,3-benzodioxole1485-00-3 3-(2-Nitrophenyl)-2-propenoic acid612-41-9 1-(4-Nitrophenyl)-1,2-propanedione6159-25-7 4-Nitrocinnamic acid619-89-6 6-Nitrochroman-4-one68043-53-8 trans-4-Nitrocinnamic acid882-06-4

Elsewhere

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