Back to Search
Molecule
5-Bromo-1H-Indole-3-Butanoic Acid
CAS: 13993-31-2 · C12H12BrNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 13993-31-2
- Molecular Formula
- C12H12BrNO2
- Molecular Mass
- 282.14 g/mol
Identifiers
CAS Registry Number
13993-31-2
SMILES
O=C(O)CCCc1c[nH]c2ccc(Br)cc12
InChI Key
JXXIGLYAOIPPCH-UHFFFAOYSA-N
InChI
InChI=1S/C12H12BrNO2/c13-9-4-5-11-10(6-9)8(7-14-11)2-1-3-12(15)16/h4-7,14H,1-3H2,(H,15,16)
Names and Synonyms
- 5-Bromo-1H-Indole-3-Butanoic Acid Systematic Name
- 1H-Indole-3-butanoic acid, 5-bromo- Synonym
- Indole-3-butyric acid, 5-bromo- Synonym
- 5-Bromo-1H-indole-3-butanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 282.14 g/mol | CAS Common Chemistry |
| 282.137 g/mol | RDKit | |
| 283.145 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)CCCC1=CNC=2C=CC(Br)=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C12H12BrNO2/c13-9-4-5-11-10(6-9)8(7-14-11)2-1-3-12(15)16/h4-7,14H,1-3H2,(H,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=JXXIGLYAOIPPCH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 143 °C | CAS Common Chemistry |
| Name | 5-Bromo-1H-indole-3-butanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 53.089999999999996 Ų | RDKit |
| 53.09 Ų | RDKit | |
| 49.3 Ų | chempirical lib | |
| LogP | 3.3377000000000017 | RDKit |
| 3.3377 | RDKit | |
| Molar Refractivity | 66.57250000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 281.005140724 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 282.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H12BrNO2.
