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Molecule
2-Nitropropane
CAS: 79-46-9 · C3H7NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 79-46-9
- Molecular Formula
- C3H7NO2
- Molecular Mass
- 89.09 g/mol
Identifiers
CAS Registry Number
79-46-9
SMILES
CC(C)[N+](=O)[O-]
InChI Key
FGLBSLMDCBOPQK-UHFFFAOYSA-N
InChI
InChI=1S/C3H7NO2/c1-3(2)4(5)6/h3H,1-2H3
Names and Synonyms
- 2-Nitropropane Systematic Name
- Propane, 2-nitro- Synonym
- 2-Nitropropane Synonym
- Isonitropropane Synonym
- Dimethylnitromethane Synonym
- NSC 5369 Synonym
- 1-Methylnitroethane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 89.09 g/mol | CAS Common Chemistry |
| 89.094 g/mol | RDKit | |
| Density | 0.98 g/cm³ | CAS Common Chemistry |
| 0.9821 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2-Nitropropane | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C3H7NO2/c1-3(2)4(5)6/h3H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FGLBSLMDCBOPQK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -93 °C | CAS Common Chemistry |
| Name | 2-Nitropropane | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.14 Ų | RDKit |
| LogP | 0.6715 | RDKit |
| Molar Refractivity | 22.130399999999995 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 89.047678464 g/mol | RDKit |
| Boiling Point | 120.3 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
100
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60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 = 89.09 g/mol; density = 0.980 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H7NO2.
