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Molecule
4-Methyl-1H-Indazole-3-Carbonitrile
CAS: 29984-94-9 · C9H7N3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 29984-94-9
- Molecular Formula
- C9H7N3
- Molecular Mass
- 157.18 g/mol
Identifiers
CAS Registry Number
29984-94-9
SMILES
Cc1cccc2[nH]nc(C#N)c12
InChI Key
NBUFGCMGHQUNPN-UHFFFAOYSA-N
InChI
InChI=1S/C9H7N3/c1-6-3-2-4-7-9(6)8(5-10)12-11-7/h2-4H,1H3,(H,11,12)
Names and Synonyms
- 4-Methyl-1H-Indazole-3-Carbonitrile Synonym
- 1H-Indazole-3-carbonitrile, 4-methyl- Synonym
- 4-Methyl-1H-indazole-3-carbonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 157.18 g/mol | CAS Common Chemistry |
| 157.17600000000002 g/mol | RDKit | |
| 157.176 g/mol | RDKit | |
| 158.184 g/mol | chempirical lib | |
| Canonical SMILES | N#CC1=NNC2=CC=CC(=C12)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H7N3/c1-6-3-2-4-7-9(6)8(5-10)12-11-7/h2-4H,1H3,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=NBUFGCMGHQUNPN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Methyl-1H-indazole-3-carbonitrile | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 52.47 Ų | RDKit |
| LogP | 1.7429999999999999 | RDKit |
| 1.743 | RDKit | |
| Molar Refractivity | 45.54570000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| Exact Mass | 157.063997224 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 157.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H7N3.
