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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 Weight:
82.106 g/mol
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
Identifiers:
SMILES:
Nn1cccc1
InChI:
InChI=1S/C4H6N2/c5-6-3-1-2-4-6/h1-4H,5H2
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 82.11 g/mol | Legacy Database |
| cas-boiling-point | 174-174.5 °C @ Press: 750 Torr None | Legacy Database |
| cas-canonical-smile | NN1C=CC=C1 None | Legacy Database |
| cas-inchi | InChI=1S/C4H6N2/c5-6-3-1-2-4-6/h1-4H,5H2 None | Legacy Database |
| cas-inchi-key | InChIKey=YNZAFFFENDLJQG-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 77-78 °C None | Legacy Database |
| cas-name | 1H-Pyrrol-1-amine None | Legacy Database |
| LogP | 0.2018999999999998 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 82.106 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 82.053098192 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 30.95 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 24.582399999999996 | RDKit |