Benzonitrile, 2-(2,4-dichlorophenoxy)-5-nitro-

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Basic information

CAS: 78940-63-3
Standard SMILES: N#Cc1cc([N+](=O)[O-])ccc1Oc1ccc(Cl)cc1Cl
InChIKey: NQPUYEACYVPIPO-UHFFFAOYSA-N
Molecular formula: C13H6Cl2N2O3
Average molar mass: 309.1 g/mol
Monoisotopic mass: 307.97554741

Names & identifiers

Preferred name: Benzonitrile, 2-(2,4-dichlorophenoxy)-5-nitro-
IUPAC: 2-(2,4-dichlorophenoxy)-5-nitrobenzonitrile

Names & synonyms

2-(2,4-dichlorophenoxy)-5-nitrobenzonitrile78940-63-3Benzonitrile, 2-(2,4-dichlorophenoxy)-5-nitro-CHEMBL335144SCHEMBL11096315DTXSID90229389NQPUYEACYVPIPO-UHFFFAOYSA-NEBC-12184AKOS0172618732-(2,4-dichlorophenoxy)-5-nitro-benzonitrileEN300-22471305Z31210061

Database identifiers

CAS: 78940-63-3
PubChem CID: 514833
DTXSID: DTXSID90229389
ChEMBL: CHEMBL335144

Properties

Computed structural properties

XLogP: 4.3
Topological polar surface area: 78.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 20
Formal charge: 0
Complexity: 406

Related reactions

2 records

New reaction record

HRID 118805As productTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 1155732As productuspto-grants-1982_06

Compound notes

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