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Molecule
Dipyrrylmethane
CAS: 21211-65-4 · C9H10N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 21211-65-4
- Molecular Formula
- C9H10N2
- Molecular Mass
- 146.19 g/mol
Identifiers
CAS Registry Number
21211-65-4
SMILES
c1c[nH]c(Cc2ccc[nH]2)c1
InChI Key
PBTPREHATAFBEN-UHFFFAOYSA-N
InChI
InChI=1S/C9H10N2/c1-3-8(10-5-1)7-9-4-2-6-11-9/h1-6,10-11H,7H2
Names and Synonyms
- Dipyrrylmethane Synonym
- Bis-pyrrol-2-ylmethane Synonym
- 1H-Pyrrole, 2,2′-methylenebis- Synonym
- Pyrrole, 2,2′-methylenedi- Synonym
- 2,2′-Methylenebis[1H-pyrrole] Synonym
- 2,2′-Dipyrromethane Synonym
- Dipyrrylmethane Synonym
- 2,2′-Dipyrrolylmethane Synonym
- 2,2′-Dipyrrylmethane Synonym
- Di(2-pyrryl)methane Synonym
- Dipyrromethane Synonym
- Bis(1H-pyrrol-2-yl)methane Synonym
- 2,2′-Dipyrrolemethane Synonym
- Di(1H-pyrrol-2-yl)methane Synonym
- 2-(1H-Pyrrol-2-ylmethyl)-1H-pyrrole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 146.19 g/mol | CAS Common Chemistry |
| 146.19299999999998 g/mol | RDKit | |
| 146.193 g/mol | RDKit | |
| 147.201 g/mol | chempirical lib | |
| Canonical SMILES | C1=CNC(=C1)CC2=CC=CN2 | CAS Common Chemistry |
| InChI | InChI=1S/C9H10N2/c1-3-8(10-5-1)7-9-4-2-6-11-9/h1-6,10-11H,7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=PBTPREHATAFBEN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 75 °C | CAS Common Chemistry |
| Name | Dipyrrylmethane | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 31.58 Ų | RDKit |
| LogP | 1.9335999999999998 | RDKit |
| 1.9336 | RDKit | |
| Molar Refractivity | 44.39140000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| Exact Mass | 146.08439832 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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
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MW = 146.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H10N2.
