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Molecule
3-(3-Nitrophenyl)-2-Propenoic Acid
CAS: 555-68-0 · C9H7NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 555-68-0
- Molecular Formula
- C9H7NO4
- Molecular Mass
- 193.16 g/mol
Identifiers
CAS Registry Number
555-68-0
SMILES
O=C(O)C=Cc1cccc([N+](=O)[O-])c1
InChI Key
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)
Names and Synonyms
- 3-(3-Nitrophenyl)-2-Propenoic Acid Systematic Name
- 2-Propenoic acid, 3-(3-nitrophenyl)- Synonym
- Cinnamic acid, m-nitro- Synonym
- 3-(3-Nitrophenyl)-2-propenoic acid Synonym
- m-Nitrocinnamic acid Synonym
- 3-Nitrocinnamic acid Synonym
- 3-Nitrobenzenepropenoic acid Synonym
- 3-(3-Nitrophenyl)acrylic acid Synonym
- 3′-Nitrocinnamic acid Synonym
- Ethyl 3-(3-nitrophenyl)-2-propenoate Synonym
- NSC 5408 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 193.16 g/mol | CAS Common Chemistry |
| 193.158 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=CC1=CC=CC(=C1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C9H7NO4/c11-9(12)5-4-7-2-1-3-8(6-7)10(13)14/h1-6H,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=WWXMVRYHLZMQIG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 179 °C | CAS Common Chemistry |
| Name | 3-(3-Nitrophenyl)-2-propenoic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 80.44 Ų | RDKit |
| 75.6 Ų | chempirical lib | |
| LogP | 1.6925999999999999 | RDKit |
| 1.6926 | RDKit | |
| Molar Refractivity | 49.76620000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 193.037507704 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 193.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H7NO4.
