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1-Methylpyrrole
CAS: 96-54-8 | C5H7N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
96-54-8
Molecular Formula:
C5H7N
Molecular Weight:
81.118 g/mol
Names and Synonyms:
1-Methylpyrrole
Common Name
NSC 65440
Synonym
1-Methylpyrrole
Synonym
N-Methylpyrrole
Synonym
1-Methyl-1H-pyrrole
Synonym
Pyrrole, 1-methyl-
Synonym
1H-Pyrrole, 1-methyl-
Synonym
Identifiers:
SMILES:
Cn1cccc1
InChI:
InChI=1S/C5H7N/c1-6-4-2-3-5-6/h2-5H,1H3
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 | 81.12 g/mol | Legacy Database |
| density | 0.91 g/cm³ | Legacy Database |
| cas-boiling-point | 115 °C None | Legacy Database |
| cas-canonical-smile | C=1C=CN(C1)C None | Legacy Database |
| cas-density | 0.9096 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C5H7N/c1-6-4-2-3-5-6/h2-5H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=OXHNLMTVIGZXSG-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 1-Methylpyrrole None | Legacy Database |
| LogP | 1.0251 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 81.118 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 81.057849224 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 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 | 4.93 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 25.41299999999999 | RDKit |