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5-Amino-2-Benzimidazolinone
CAS: 95-23-8 | C7H7N3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
95-23-8
Molecular Formula:
C7H7N3O
Molecular Weight:
149.15300000000002 g/mol
Names and Synonyms:
5-Amino-2-Benzimidazolinone
5-Amino-1,3-dihydro-2H-benzo[d]imidazol-2-one
2-Oxo-2,3-dihydro-1H-benzimidazol-5-amine
5-Amino-1H-benzimidazol-2(3H)-one
5-Amino-1H-benzo[d]imidazol-2(3H)-one
5-Amino-1,3-dihydrobenzimidazol-2-one
5-Amino-2-oxo-2,3-dihydro-1H-benzimidazole
2-Hydroxy-5-aminobenzimidazole
5-Amino-2-hydroxybenzimidazole
5-Amino-2-benzimidazolinone
5-Amino-2(3H)-benzimidazolone
5-Amino-1,3-dihydro-2H-benzimidazol-2-one
2-Benzimidazolinone, 5-amino-
2H-Benzimidazol-2-one, 5-amino-1,3-dihydro-
Identifiers:
SMILES:
Nc1ccc2nc(O)[nH]c2c1
InChI:
InChI=1S/C7H7N3O/c8-4-1-2-5-6(3-4)10-7(11)9-5/h1-3H,8H2,(H2,9,10,11)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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 |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 149.15 g/mol | Legacy Database |
| cas-canonical-smile | O=C1NC2=CC=C(N)C=C2N1 None | Legacy Database |
| cas-inchi | InChI=1S/C7H7N3O/c8-4-1-2-5-6(3-4)10-7(11)9-5/h1-3H,8H2,(H2,9,10,11) None | Legacy Database |
| cas-inchi-key | InChIKey=BCXSVFBDMPSKPT-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | >300 °C None | Legacy Database |
| cas-name | 5-Amino-2-benzimidazolinone None | Legacy Database |
| LogP | 0.8506999999999998 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 149.15300000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 149.058911844 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 11 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 3 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 2 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 74.93 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 42.170899999999996 | RDKit |
