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Molecule
(±)-Indoline-2-Carboxylic Acid
CAS: 16851-56-2 · C9H9NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 16851-56-2
- Molecular Formula
- C9H9NO2
- Molecular Mass
- 163.18 g/mol
Identifiers
CAS Registry Number
16851-56-2
SMILES
O=C(O)C1Cc2ccccc2N1
InChI Key
QNRXNRGSOJZINA-UHFFFAOYSA-N
InChI
InChI=1S/C9H9NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h1-4,8,10H,5H2,(H,11,12)
Names and Synonyms
- (±)-Indoline-2-Carboxylic Acid Common Name
- 1H-Indole-2-carboxylic acid, 2,3-dihydro- Synonym
- 2,3-Dihydro-1H-indole-2-carboxylic acid Synonym
- Indoline-2-carboxylic acid Synonym
- 2,3-Dihydroindole-2-carboxylic acid Synonym
- (±)-2,3-Dihydroindole-2-carboxylic acid Synonym
- (±)-Indoline-2-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 163.18 g/mol | CAS Common Chemistry |
| 163.17600000000002 g/mol | RDKit | |
| 163.176 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1NC=2C=CC=CC2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H9NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h1-4,8,10H,5H2,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=QNRXNRGSOJZINA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | (±)-Indoline-2-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 49.33 Ų | RDKit |
| LogP | 1.1078 | RDKit |
| Molar Refractivity | 45.19250000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 163.063328528 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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 = 163.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H9NO2.
