5-Nitro-2-(4-oxopiperidin-1-yl)benzonitrile

HCID 22227987

Notes Reactions

Substructure search Find similar structures

Basic information

Standard SMILES: N#Cc1cc([N+](=O)[O-])ccc1N1CCC(=O)CC1
InChIKey: SMTUMFBQAAXBRC-UHFFFAOYSA-N
Molecular formula: C12H11N3O3
Average molar mass: 245.23 g/mol

Names & identifiers

Preferred name: 5-Nitro-2-(4-oxopiperidin-1-yl)benzonitrile
IUPAC: 5-nitro-2-(4-oxopiperidin-1-yl)benzonitrile

Names & synonyms

5-nitro-2-(4-oxopiperidin-1-yl)benzonitrileSCHEMBL6052258SMTUMFBQAAXBRC-UHFFFAOYSA-NAKOS0001967975-nitro-2-(4-oxopiperidino)benzonitrile5-nitro-2-(4-oxopiperidino) benzonitrile5-nitro-2-(4-oxopiperidin-1-yl) benzonitrile

Database identifiers

PubChem CID: 22227987

Properties

Computed structural properties

XLogP: 1
Topological polar surface area: 89.9 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 1
Heavy atoms: 18
Formal charge: 0
Complexity: 385

Related reactions

8 records

New reaction record

HRID 106411As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 301424As reactantTraining data from https://doi.org/10.1039/C8SC04228D (8/10)

HRID 810572As productTest data from https://doi.org/10.1039/C8SC04228D

HRID 1744533As reactantuspto-grants-2006_03

HRID 1744534As productuspto-grants-2006_03

HRID 1744535As reactantuspto-grants-2006_03

HRID 1744536As reactantuspto-grants-2006_03

HRID 1744540As reactantuspto-grants-2006_03

Compound notes

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