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Molecule
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
Identifiers
CAS Registry Number
67014-36-2
SMILES
Cc1cc2nc(O)[nH]c2cc1N
InChI Key
ZCXIPVIGYBHUTQ-UHFFFAOYSA-N
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)
Names and Synonyms
- 5-Amino-1,3-Dihydro-6-Methyl-2H-Benzimidazol-2-One Synonym
- 2H-Benzimidazol-2-one, 5-amino-1,3-dihydro-6-methyl- Synonym
- 5-Amino-1,3-dihydro-6-methyl-2H-benzimidazol-2-one Synonym
- 5-Amino-6-methyl-2-benzimidazolone Synonym
- NSC 525609 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 163.18 g/mol | CAS Common Chemistry |
| 164.188 g/mol | chempirical lib | |
| 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 |
| 70.61 Ų | chempirical lib | |
| LogP | 1.15912 | RDKit |
| 1.1591 | RDKit | |
| Molar Refractivity | 46.907900000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| Exact Mass | 163.074561908 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 163.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H9N3O.
