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1H-Pyrrol-1-Amine
CAS: 765-39-9 | C4H6N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
765-39-9
Molecular Formula:
C4H6N2
Molecular Mass:
82.11 g/mol
Names and Synonyms:
1H-Pyrrol-1-Amine
1H-Pyrrol-1-amine
Pyrrole, 1-amino-
1-Aminopyrrole
N-Aminopyrrole
1-Pyrrolylamine
(1H-Pyrrol-1-yl)amine
Identifiers:
SMILES:
Nn1cccc1
InChI:
InChI=1S/C4H6N2/c5-6-3-1-2-4-6/h1-4H,5H2
Key Properties
Boiling Point
174-174.5 °C @ Press: 750 Torr
CAS Common Chemistry
Melting Point
77-78 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 82.11 g/mol | CAS Common Chemistry |
| 82.106 g/mol | RDKit | |
| 82.053098192 g/mol | RDKit | |
| Boiling Point | 174-174.5 °C @ Press: 750 Torr | CAS Common Chemistry |
| 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 |
| 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 |
| Molar Refractivity | 24.582399999999996 | RDKit |
