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Molecule
Pyrroloquinoline Quinone
CAS: 72909-34-3 · C14H6N2O8
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 72909-34-3
- Molecular Formula
- C14H6N2O8
- Molecular Mass
- 330.21 g/mol
Identifiers
CAS Registry Number
72909-34-3
SMILES
O=C(O)c1cc(C(=O)O)c2c(n1)C(=O)C(=O)c1cc(C(=O)O)[nH]c1-2
InChI Key
MMXZSJMASHPLLR-UHFFFAOYSA-N
InChI
InChI=1S/C14H6N2O8/c17-10-4-2-6(14(23)24)15-8(4)7-3(12(19)20)1-5(13(21)22)16-9(7)11(10)18/h1-2,15H,(H,19,20)(H,21,22)(H,23,24)
Names and Synonyms
- Pyrroloquinoline Quinone Synonym
- 1H-Pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid, 4,5-dihydro-4,5-dioxo- Synonym
- 4,5-Dihydro-4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid Synonym
- Methoxatine Synonym
- Methoxatin Synonym
- PQQ Synonym
- Coenzyme PQQ Synonym
- Pyrroloquinoline quinone Synonym
- 2,7,9-Tricarboxy-4,5-dihydro-4,5-dioxo-1H-pyrrolo[2,3-f]quinoline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 330.21 g/mol | CAS Common Chemistry |
| 330.208 g/mol | RDKit | |
| 331.216 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Pyrroloquinoline_quinone | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C=1N=C2C(=O)C(=O)C=3C=C(NC3C2=C(C1)C(=O)O)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C14H6N2O8/c17-10-4-2-6(14(23)24)15-8(4)7-3(12(19)20)1-5(13(21)22)16-9(7)11(10)18/h1-2,15H,(H,19,20)(H,21,22)(H,23,24) | CAS Common Chemistry |
| InChI Key | InChIKey=MMXZSJMASHPLLR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Pyrroloquinoline quinone | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 174.71999999999997 Ų | RDKit |
| 174.72 Ų | RDKit | |
| 170.4 Ų | chempirical lib | |
| LogP | 0.5503 | RDKit |
| Molar Refractivity | 73.5626 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 330.012415152 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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40
20
0 ppm
| 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 = 330.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H6N2O8.
