4-(3-Chloropropoxy)-5-methoxy-2-nitrobenzonitrile

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Basic information

CAS: 1122661-13-5
Standard SMILES: COc1cc(C#N)c([N+](=O)[O-])cc1OCCCCl
InChIKey: NKROGNXZNNGSHI-UHFFFAOYSA-N
Molecular formula: C11H11ClN2O4
Average molar mass: 270.67 g/mol
Monoisotopic mass: 270.0407345

Names & identifiers

Preferred name: 4-(3-Chloropropoxy)-5-methoxy-2-nitrobenzonitrile
IUPAC: 4-(3-chloropropoxy)-5-methoxy-2-nitrobenzonitrile

Names & synonyms

1122661-13-54-(3-CHLOROPROPOXY)-5-METHOXY-2-NITROBENZONITRILE2-nitro-4-chloropropoxy-5-methoxy-benzonitrileSCHEMBL2164504SCHEMBL29375590DTXSID70697163NKROGNXZNNGSHI-UHFFFAOYSA-NDB-060182

Database identifiers

CAS: 1122661-13-5
PubChem CID: 53416366
DTXSID: DTXSID70697163

Properties

Computed structural properties

XLogP: 2.4
Topological polar surface area: 88.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 5
Heavy atoms: 18
Formal charge: 0
Complexity: 325

Related reactions

4 records

New reaction record

HRID 1537863As reactantTraining data from https://doi.org/10.1039/C8SC04228D (1/10)

HRID 1554657As productTraining data from https://doi.org/10.1039/C8SC04228D (1/10)

HRID 1801486As productuspto-grants-2013_01

HRID 1801487As reactantuspto-grants-2013_01

Compound notes

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