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Molecule
3,4-Dihydroxy-5-Nitrobenzaldehyde
CAS: 116313-85-0 · C7H5NO5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 116313-85-0
- Molecular Formula
- C7H5NO5
- Molecular Mass
- 183.12 g/mol
Identifiers
CAS Registry Number
116313-85-0
SMILES
O=Cc1cc(O)c(O)c([N+](=O)[O-])c1
InChI Key
BBFJODMCHICIAA-UHFFFAOYSA-N
InChI
InChI=1S/C7H5NO5/c9-3-4-1-5(8(12)13)7(11)6(10)2-4/h1-3,10-11H
Names and Synonyms
- 3,4-Dihydroxy-5-Nitrobenzaldehyde Systematic Name
- Benzaldehyde, 3,4-dihydroxy-5-nitro- Synonym
- 3,4-Dihydroxy-5-nitrobenzaldehyde Synonym
- 3-Nitro-4,5-dihydroxybenzaldehyde Synonym
- 4,5-Dihydroxy-3-nitrobenzaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 183.12 g/mol | CAS Common Chemistry |
| 183.11899999999997 g/mol | RDKit | |
| 183.119 g/mol | RDKit | |
| Canonical SMILES | O=CC=1C=C(O)C(O)=C(C1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C7H5NO5/c9-3-4-1-5(8(12)13)7(11)6(10)2-4/h1-3,10-11H | CAS Common Chemistry |
| InChI Key | InChIKey=BBFJODMCHICIAA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 148-150 °C | CAS Common Chemistry |
| Name | 3,4-Dihydroxy-5-nitrobenzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 100.67 Ų | RDKit |
| 95.83 Ų | chempirical lib | |
| LogP | 0.8184999999999998 | RDKit |
| 0.8185 | RDKit | |
| Molar Refractivity | 41.81350000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 183.01677226 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| 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 = 183.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5NO5.
