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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
Names and Synonyms:
Dipyrrylmethane
Bis-pyrrol-2-ylmethane
1H-Pyrrole, 2,2′-methylenebis-
Pyrrole, 2,2′-methylenedi-
2,2′-Methylenebis[1H-pyrrole]
2,2′-Dipyrromethane
Dipyrrylmethane
2,2′-Dipyrrolylmethane
2,2′-Dipyrrylmethane
Di(2-pyrryl)methane
Dipyrromethane
Bis(1H-pyrrol-2-yl)methane
2,2′-Dipyrrolemethane
Di(1H-pyrrol-2-yl)methane
2-(1H-Pyrrol-2-ylmethyl)-1H-pyrrole
Identifiers:
SMILES:
c1c[nH]c(Cc2ccc[nH]2)c1
InChI:
InChI=1S/C9H10N2/c1-3-8(10-5-1)7-9-4-2-6-11-9/h1-6,10-11H,7H2
Key Properties
Melting Point
75 °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 | 146.19 g/mol | CAS Common Chemistry |
| 146.19299999999998 g/mol | RDKit | |
| 146.08439832 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 44.39140000000002 | RDKit |
