1-[(4,5-Dimethoxy-2-nitrophenyl)methyl]-1H-pyrrole-2-carboxaldehyde

HCID 310827

Notes Reactions

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Basic information

CAS: 53413-62-0
Standard SMILES: COc1cc(Cn2cccc2C=O)c([N+](=O)[O-])cc1OC
InChIKey: HHNWXGNBHMJJMI-UHFFFAOYSA-N
Molecular formula: C14H14N2O5
Average molar mass: 290.27 g/mol
Monoisotopic mass: 290.09027155

Names & identifiers

Preferred name: 1-[(4,5-Dimethoxy-2-nitrophenyl)methyl]-1H-pyrrole-2-carboxaldehyde
IUPAC: 1-[(4,5-dimethoxy-2-nitrophenyl)methyl]pyrrole-2-carbaldehyde

Names & synonyms

53413-62-01-[(4,5-Dimethoxy-2-nitrophenyl)methyl]-1H-pyrrole-2-carboxaldehydeNSC215954SCHEMBL5786683DTXSID20309769HHNWXGNBHMJJMI-UHFFFAOYSA-NNSC-2159541-[(4,5-Dimethoxy-2-nitrophenyl)methyl]-1H-pyrrole-2-carbaldehyde

Database identifiers

CAS: 53413-62-0
PubChem CID: 310827
DTXSID: DTXSID20309769

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 86.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 5
Heavy atoms: 21
Formal charge: 0
Complexity: 373

Related reactions

9 records

New reaction record

HRID 196721As productTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 303286As productTraining data from https://doi.org/10.1039/C8SC04228D (8/10)

HRID 1538154As reactantTraining data from https://doi.org/10.1039/C8SC04228D (1/10)

HRID 1830082As productuspto-grants-2006_06

HRID 1830083As reactantuspto-grants-2006_06

HRID 2184449As productuspto-grants-2005_05

HRID 2184450As reactantuspto-grants-2005_05

HRID 2215129As productuspto-grants-2006_09

Compound notes

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