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Molecule
1H-Pyrrol-1-Amine
CAS: 765-39-9 · C4H6N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 765-39-9
- Molecular Formula
- C4H6N2
- Molecular Mass
- 82.11 g/mol
Identifiers
CAS Registry Number
765-39-9
SMILES
Nn1cccc1
InChI Key
YNZAFFFENDLJQG-UHFFFAOYSA-N
InChI
InChI=1S/C4H6N2/c5-6-3-1-2-4-6/h1-4H,5H2
Names and Synonyms
- 1H-Pyrrol-1-Amine Synonym
- 1H-Pyrrol-1-amine Synonym
- Pyrrole, 1-amino- Synonym
- 1-Aminopyrrole Synonym
- N-Aminopyrrole Synonym
- 1-Pyrrolylamine Synonym
- (1H-Pyrrol-1-yl)amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 82.11 g/mol | CAS Common Chemistry |
| 82.106 g/mol | RDKit | |
| 83.114 g/mol | chempirical lib | |
| Canonical SMILES | NN1C=CC=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H6N2/c5-6-3-1-2-4-6/h1-4H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=YNZAFFFENDLJQG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 77-78 °C | CAS Common Chemistry |
| Name | 1H-Pyrrol-1-amine | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| 1 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 30.95 Ų | RDKit |
| LogP | 0.2018999999999998 | RDKit |
| 0.2019 | RDKit | |
| Molar Refractivity | 24.582399999999996 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 82.053098192 g/mol | RDKit |
| Boiling Point | 174-174.5 °C @ 750 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
140
120
100
80
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 = 82.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H6N2.
