Back to Search
Molecule
1,2,5-Trimethyl-1H-Pyrrole
CAS: 930-87-0 · C7H11N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 930-87-0
- Molecular Formula
- C7H11N
- Molecular Mass
- 109.17 g/mol
Identifiers
CAS Registry Number
930-87-0
SMILES
Cc1ccc(C)n1C
InChI Key
YRABRACUKBOTKB-UHFFFAOYSA-N
InChI
InChI=1S/C7H11N/c1-6-4-5-7(2)8(6)3/h4-5H,1-3H3
Names and Synonyms
- 1,2,5-Trimethyl-1H-Pyrrole Synonym
- 1H-Pyrrole, 1,2,5-trimethyl- Synonym
- Pyrrole, 1,2,5-trimethyl- Synonym
- 1,2,5-Trimethyl-1H-pyrrole Synonym
- 1,2,5-Trimethylpyrrole Synonym
- NSC 81220 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 109.17 g/mol | CAS Common Chemistry |
| 109.17200000000001 g/mol | RDKit | |
| 109.172 g/mol | RDKit | |
| Density | 0.92 g/cm³ | CAS Common Chemistry |
| 0.9166 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 171 °C | CAS Common Chemistry |
| Canonical SMILES | C=1C=C(N(C1C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H11N/c1-6-4-5-7(2)8(6)3/h4-5H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YRABRACUKBOTKB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,2,5-Trimethyl-1H-pyrrole | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| 0 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 4.93 Ų | RDKit |
| LogP | 1.64194 | RDKit |
| 1.6419 | RDKit | |
| 1.66 | chempirical lib | |
| Molar Refractivity | 34.88699999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| 0.43 | chempirical lib | |
| Exact Mass | 109.08914935199999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 109.17 g/mol; density = 0.920 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H11N.
