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5-Amino-1,3-Dihydro-6-Methyl-2H-Benzimidazol-2-One
CAS: 67014-36-2 | C8H9N3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
67014-36-2
Molecular Formula:
C8H9N3O
Molecular Mass:
163.18 g/mol
Names and Synonyms:
5-Amino-1,3-Dihydro-6-Methyl-2H-Benzimidazol-2-One
2H-Benzimidazol-2-one, 5-amino-1,3-dihydro-6-methyl-
5-Amino-1,3-dihydro-6-methyl-2H-benzimidazol-2-one
5-Amino-6-methyl-2-benzimidazolone
NSC 525609
Identifiers:
SMILES:
Cc1cc2nc(O)[nH]c2cc1N
InChI:
InChI=1S/C8H9N3O/c1-4-2-6-7(3-5(4)9)11-8(12)10-6/h2-3H,9H2,1H3,(H2,10,11,12)
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 |
|---|
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 163.18 g/mol | CAS Common Chemistry |
| 163.074561908 g/mol | RDKit | |
| Canonical SMILES | O=C1NC2=CC(N)=C(C=C2N1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H9N3O/c1-4-2-6-7(3-5(4)9)11-8(12)10-6/h2-3H,9H2,1H3,(H2,10,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=ZCXIPVIGYBHUTQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Amino-1,3-dihydro-6-methyl-2H-benzimidazol-2-one | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 |
| LogP | 1.15912 | RDKit |
| Molar Refractivity | 46.907900000000005 | RDKit |
