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Molecule
5-Amino-2-Benzimidazolinone
CAS: 95-23-8 · C7H7N3O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 95-23-8
- Molecular Formula
- C7H7N3O
- Molecular Mass
- 149.15 g/mol
Identifiers
CAS Registry Number
95-23-8
SMILES
Nc1ccc2nc(O)[nH]c2c1
InChI Key
BCXSVFBDMPSKPT-UHFFFAOYSA-N
InChI
InChI=1S/C7H7N3O/c8-4-1-2-5-6(3-4)10-7(11)9-5/h1-3H,8H2,(H2,9,10,11)
Names and Synonyms
- 5-Amino-2-Benzimidazolinone Systematic Name
- 2H-Benzimidazol-2-one, 5-amino-1,3-dihydro- Synonym
- 2-Benzimidazolinone, 5-amino- Synonym
- 5-Amino-1,3-dihydro-2H-benzimidazol-2-one Synonym
- 5-Amino-2(3H)-benzimidazolone Synonym
- 5-Amino-2-benzimidazolinone Synonym
- 5-Amino-2-hydroxybenzimidazole Synonym
- 2-Hydroxy-5-aminobenzimidazole Synonym
- 5-Amino-2-oxo-2,3-dihydro-1H-benzimidazole Synonym
- 5-Amino-1,3-dihydrobenzimidazol-2-one Synonym
- 5-Amino-1H-benzo[d]imidazol-2(3H)-one Synonym
- 5-Amino-1H-benzimidazol-2(3H)-one Synonym
- 2-Oxo-2,3-dihydro-1H-benzimidazol-5-amine Synonym
- 5-Amino-1,3-dihydro-2H-benzo[d]imidazol-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 149.15 g/mol | CAS Common Chemistry |
| 149.15300000000002 g/mol | RDKit | |
| 149.153 g/mol | RDKit | |
| 150.161 g/mol | chempirical lib | |
| Canonical SMILES | O=C1NC2=CC=C(N)C=C2N1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H7N3O/c8-4-1-2-5-6(3-4)10-7(11)9-5/h1-3H,8H2,(H2,9,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=BCXSVFBDMPSKPT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >300 °C | CAS Common Chemistry |
| Name | 5-Amino-2-benzimidazolinone | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 74.93 Ų | RDKit |
| 70.61 Ų | chempirical lib | |
| LogP | 0.8506999999999998 | RDKit |
| 0.8507 | RDKit | |
| Molar Refractivity | 42.170899999999996 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 149.058911844 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 |
|---|
200 ppm
180
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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 = 149.15 g/mol. Edit any field — others recompute live.
