methyl 5-nitro-1H-indazole-4-carboxylate
Basic information
- CAS
1082041-65-3- Standard SMILES
COC(=O)c1c([N+](=O)[O-])ccc2[nH]ncc12- InChIKey
RZLUWMNBRGUNLT-UHFFFAOYSA-N- Molecular formula
- C9H7N3O4
- Average molar mass
- 221.17 g/mol
- Monoisotopic mass
- 221.04365571
Names & identifiers
- Preferred name
- methyl 5-nitro-1H-indazole-4-carboxylate
- IUPAC
- methyl 5-nitro-1H-indazole-4-carboxylate
- English name
- 5-Nitro (1H)indazole-4-carboxylic acid Methyl ester
- Molecular formula
- C9H7N3O4
- Molecular weight
- 221.17
Names & synonyms
1082041-65-3methyl 5-nitro-1H-indazole-4-carboxylate5-Nitro (1H)indazole-4-carboxylic acid methyl ester1H-Indazole-4-carboxylic acid, 5-nitro-, methyl esterDTXSID801274008
Database identifiers
- CAS
1082041-65-3- PubChem CID
- 53399337
- DTXSID
DTXSID801274008
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 101 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 304
Physicochemical properties
- Boiling point
- 423.2 · 423.2±25.0 °C(Predicted)
- Density
- 1.527 · 1.527±0.06 g/cm3(Predicted)
- pka
- 10.14 · 10.14±0.40(Predicted)
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Compound notes
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