Benzonitrile, 2-(3-methoxyphenoxy)-5-nitro-

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Basic information

CAS: 82673-96-9
Standard SMILES: COc1cccc(Oc2ccc([N+](=O)[O-])cc2C#N)c1
InChIKey: AGCPOYBCAIEKMA-UHFFFAOYSA-N
Molecular formula: C14H10N2O4
Average molar mass: 270.24 g/mol
Monoisotopic mass: 270.0640568

Names & identifiers

Preferred name: Benzonitrile, 2-(3-methoxyphenoxy)-5-nitro-
IUPAC: 2-(3-methoxyphenoxy)-5-nitrobenzonitrile

Names & synonyms

2-(3-methoxyphenoxy)-5-nitrobenzonitrile82673-96-9Benzonitrile, 2-(3-methoxyphenoxy)-5-nitro-2-(3-METHOXYPHENOXY)-5-NITRO-BENZONITRILECHEMBL335547SCHEMBL11097059DTXSID30231946AGCPOYBCAIEKMA-UHFFFAOYSA-NEBC-12194AKOS017262028EN300-22471299SR-01000055724

Show more names

SR-01000055724-1Z31254737

Database identifiers

CAS: 82673-96-9
PubChem CID: 514844
DTXSID: DTXSID30231946
ChEMBL: CHEMBL335547

Properties

Computed structural properties

XLogP: 3
Topological polar surface area: 88.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 3
Heavy atoms: 20
Formal charge: 0
Complexity: 386

Related reactions

2 records

New reaction record

HRID 303420As productTraining data from https://doi.org/10.1039/C8SC04228D (8/10)

HRID 1155743As productuspto-grants-1982_06

Compound notes

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