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Molecule
1-Methyl-1H-Pyrrole-2-Acetic Acid
CAS: 21898-59-9 · C7H9NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 21898-59-9
- Molecular Formula
- C7H9NO2
- Molecular Mass
- 139.15 g/mol
Identifiers
CAS Registry Number
21898-59-9
SMILES
Cn1cccc1CC(=O)O
InChI Key
SYYOUHJJSOLSJD-UHFFFAOYSA-N
InChI
InChI=1S/C7H9NO2/c1-8-4-2-3-6(8)5-7(9)10/h2-4H,5H2,1H3,(H,9,10)
Names and Synonyms
- 1-Methyl-1H-Pyrrole-2-Acetic Acid Systematic Name
- 1H-Pyrrole-2-acetic acid, 1-methyl- Synonym
- Pyrrole-2-acetic acid, 1-methyl- Synonym
- 1-Methyl-1H-pyrrole-2-acetic acid Synonym
- 1-Methyl-2-pyrroleacetic acid Synonym
- N-Methylpyrrole-2-acetic acid Synonym
- (1-Methylpyrrol-2-yl)acetic acid Synonym
- (1-Methyl-1H-pyrrol-2-yl)acetic acid Synonym
- 2-(1-Methyl-1H-pyrrol-2-yl)acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 139.15 g/mol | CAS Common Chemistry |
| 139.154 g/mol | RDKit | |
| 140.162 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)CC1=CC=CN1C | CAS Common Chemistry |
| InChI | InChI=1S/C7H9NO2/c1-8-4-2-3-6(8)5-7(9)10/h2-4H,5H2,1H3,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=SYYOUHJJSOLSJD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 113 °C | CAS Common Chemistry |
| Name | 1-Methyl-1H-pyrrole-2-acetic acid | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| 1 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 42.230000000000004 Ų | RDKit |
| 42.23 Ų | RDKit | |
| LogP | 0.6521999999999999 | RDKit |
| 0.6522 | RDKit | |
| Molar Refractivity | 36.75279999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| Exact Mass | 139.063328528 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
120
100
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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 = 139.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H9NO2.
