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Molecule
(Αr)-Α-Amino-1,4-Cyclohexadiene-1-Acetic Acid
CAS: 26774-88-9 · C8H11NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 26774-88-9
- Molecular Formula
- C8H11NO2
- Molecular Mass
- 153.18 g/mol
Identifiers
CAS Registry Number
26774-88-9
SMILES
N[C@@H](C(=O)O)C1=CCC=CC1
InChI Key
JBJJTCGQCRGNOL-SSDOTTSWSA-N
InChI
InChI=1S/C8H11NO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-2,5,7H,3-4,9H2,(H,10,11)/t7-/m1/s1
Names and Synonyms
- (Αr)-Α-Amino-1,4-Cyclohexadiene-1-Acetic Acid Synonym
- 1,4-Cyclohexadiene-1-acetic acid, α-amino-, (αR)- Synonym
- 1,4-Cyclohexadiene-1-acetic acid, α-amino-, D-(-)- Synonym
- 1,4-Cyclohexadiene-1-acetic acid, α-amino-, (R)- Synonym
- (αR)-α-Amino-1,4-cyclohexadiene-1-acetic acid Synonym
- D-2-(1,4-Cyclohexadienyl)glycine Synonym
- D-α-Amino-1,4-cyclohexadiene-1-acetic acid Synonym
- D-1,4-Cyclohexadienylglycine Synonym
- D-2,5-Dihydrophenylglycine Synonym
- (R)-(-)-2-(2,5-DihydrophenyL)glycine Synonym
- (2R)-2-Amino-2-(cyclohexa-1,4-dien-1-yl)acetic acid Synonym
- (2R)-2-Azaniumyl-2-cyclohexa-1,4-dien-1-ylacetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 153.18 g/mol | CAS Common Chemistry |
| 153.18099999999998 g/mol | RDKit | |
| 153.181 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N)C1=CCC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H11NO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-2,5,7H,3-4,9H2,(H,10,11)/t7-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JBJJTCGQCRGNOL-SSDOTTSWSA-N | CAS Common Chemistry |
| Name | (αR)-α-Amino-1,4-cyclohexadiene-1-acetic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
| 63.32 Ų | RDKit | |
| LogP | 0.6746999999999996 | RDKit |
| 0.6747 | RDKit | |
| Molar Refractivity | 42.06820000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.375 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 153.078978592 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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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.
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MW = 153.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H11NO2.
