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Molecule
2-Guanidinobenzimidazole
CAS: 5418-95-1 · C8H9N5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 5418-95-1
- Molecular Formula
- C8H9N5
- Molecular Mass
- 175.20 g/mol
Identifiers
CAS Registry Number
5418-95-1
SMILES
N=C(N)Nc1nc2ccccc2[nH]1
InChI Key
JJWCTKUQWXYIIU-UHFFFAOYSA-N
InChI
InChI=1S/C8H9N5/c9-7(10)13-8-11-5-3-1-2-4-6(5)12-8/h1-4H,(H5,9,10,11,12,13)
Names and Synonyms
- 2-Guanidinobenzimidazole Systematic Name
- Guanidine, N-1H-benzimidazol-2-yl- Synonym
- Guanidine, (2-benzimidazolyl)- Synonym
- Guanidine, 1H-benzimidazol-2-yl- Synonym
- N-1H-Benzimidazol-2-ylguanidine Synonym
- 2-Guanidinobenzimidazole Synonym
- 2-Benzimidazolylguanidine Synonym
- NSC 10548 Synonym
- (1H-Benzimidazol-2-yl)guanidine Synonym
- 1-(1H-1,3-Benzimidazol-2-yl)guanidine Synonym
- 1-(1H-1,3-Benzodiazol-2-yl)guanidine Synonym
- 1-(1H-Benzo[d]imidazol-2-yl)guanidine Synonym
- 1-(1H-Benzimidazol-2-yl)guanidine Synonym
- 2-(1H-Benzimidazol-2-yl)guanidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 175.20 g/mol | CAS Common Chemistry |
| 175.19500000000002 g/mol | RDKit | |
| 175.195 g/mol | RDKit | |
| Canonical SMILES | N=C(N)NC1=NC=2C=CC=CC2N1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H9N5/c9-7(10)13-8-11-5-3-1-2-4-6(5)12-8/h1-4H,(H5,9,10,11,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=JJWCTKUQWXYIIU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 245 °C (decomp) | CAS Common Chemistry |
| Name | 2-Guanidinobenzimidazole | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 90.58000000000001 Ų | RDKit |
| 90.58 Ų | RDKit | |
| LogP | 0.8682699999999999 | RDKit |
| 0.8683 | RDKit | |
| Molar Refractivity | 51.6305 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 175.08579528799999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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| 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 = 175.20 g/mol. Edit any field — others recompute live.
