Methyl 3-(2-Nitroethyl)-1H-indole-4-carboxylate

HCID 14916518

Notes Reactions

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Basic information

Standard SMILES: COC(=O)c1cccc2[nH]cc(CC[N+](=O)[O-])c12
InChIKey: ROCKVCIOLGFBLP-UHFFFAOYSA-N
Molecular formula: C12H12N2O4
Average molar mass: 248.23 g/mol

Names & identifiers

Preferred name: Methyl 3-(2-Nitroethyl)-1H-indole-4-carboxylate
IUPAC: methyl 3-(2-nitroethyl)-1H-indole-4-carboxylate

Names & synonyms

Methyl 3-(2-Nitroethyl)-1H-indole-4-carboxylate123883-35-21H-Indole-4-carboxylic acid, 3-(2-nitroethyl)-, methyl esterSCHEMBL743219SCHEMBL31332158ROCKVCIOLGFBLP-UHFFFAOYSA-NAKOS004912448methyl 3-(nitroethyl)-indole-4-carboxylate

Database identifiers

PubChem CID: 14916518
Nikkaji: J1.456.757G

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 87.9 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 4
Heavy atoms: 18
Formal charge: 0
Complexity: 329

Related reactions

6 records

New reaction record

HRID 33289As reactantuspto-grants-2008_09

HRID 489510As reactantuspto-grants-2005_12

HRID 1096491As productuspto-grants-2012_03

HRID 1096492As reactantuspto-grants-2012_03

HRID 1143381As productTraining data from https://doi.org/10.1039/C8SC04228D (7/10)

HRID 2298892As reactantuspto-grants-2002_12

Compound notes

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