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Molecule
Benzo[1,2-C:4,5-C′]Dipyrrole-1,3,5,7(2H,6H)-Tetrone
CAS: 2550-73-4 · C10H4N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2550-73-4
- Molecular Formula
- C10H4N2O4
- Molecular Mass
- 216.15 g/mol
Identifiers
CAS Registry Number
2550-73-4
SMILES
O=c1nc(O)c2cc3c(O)nc(=O)c3cc12
InChI Key
UGQZLDXDWSPAOM-UHFFFAOYSA-N
InChI
InChI=1S/C10H4N2O4/c13-7-3-1-4-6(10(16)12-8(4)14)2-5(3)9(15)11-7/h1-2H,(H,11,13,15)(H,12,14,16)
Names and Synonyms
- Benzo[1,2-C:4,5-C′]Dipyrrole-1,3,5,7(2H,6H)-Tetrone Synonym
- Benzo[1,2-c:4,5-c′]dipyrrole-1,3,5,7(2H,6H)-tetrone Synonym
- 1,2,4,5-Benzenetetracarboxylic 1,2:4,5-diimide Synonym
- Pyromellitimide Synonym
- Pyromellitic diimide Synonym
- Pyromellitic acid diimide Synonym
- 1,2,4,5-Benzenetetracarboxylic acid diimide Synonym
- NSC 55160 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 216.15 g/mol | CAS Common Chemistry |
| 216.15199999999996 g/mol | RDKit | |
| 216.152 g/mol | RDKit | |
| Density | 1.64 g/cm³ | CAS Common Chemistry |
| 1.64 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=C1NC(=O)C=2C=C3C(=O)NC(=O)C3=CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C10H4N2O4/c13-7-3-1-4-6(10(16)12-8(4)14)2-5(3)9(15)11-7/h1-2H,(H,11,13,15)(H,12,14,16) | CAS Common Chemistry |
| InChI Key | InChIKey=UGQZLDXDWSPAOM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 440 °C (decomp) | CAS Common Chemistry |
| Name | Benzo[1,2-c:4,5-c′]dipyrrole-1,3,5,7(2H,6H)-tetrone | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 100.38 Ų | RDKit |
| 99.32 Ų | chempirical lib | |
| LogP | -0.2098000000000001 | RDKit |
| -0.2098 | RDKit | |
| Molar Refractivity | 55.2856 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 216.017106608 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 216.15 g/mol; density = 1.640 g/mL. Edit any field — others recompute live.
