1-(2-Methoxy-4-nitrophenyl)pyrrolidine
Product Specifications
- CAS
- 67828-57-3
- Molecular Formula
- C11H14N2O3
- Appearance
- yellow solid
- Synonym(s)
- Piperidine, 1-(2-methoxy-4-nitrophenyl)-
- Shipping
- ambient temperature
- Storage
- 2-8°C
- SMILES
- COC1=C(C=CC(=C1)[N+](=O)[O-])N2CCCC2
- InChI
- InChI=1S/C11H14N2O3/c1-16-11-8-9(13(14)15)4-5-10(11)12-6-2-3-7-12/h4-5,8H,2-3,6-7H2,1H3
Product Information
PubChem links CAS 67828-57-3 to CID 105741 and the IUPAC name 1-(2-Methoxy-4-nitrophenyl)pyrrolidine. Formula C11H14N2O3, SMILES COC1=C(C=CC(=C1)[N+](=O)[O-])N2CCCC2, and InChIKey ULBJILHSWMGASA-UHFFFAOYSA-N match the Rlavie identity fields. The same full name is recorded in PubChem’s synonym list, supporting the existing catalog label.
The phenyl ring bears three defined connections. Pyrrolidine attaches through its ring nitrogen at position 1 of the aryl naming frame, methoxy is ortho at position 2, and nitro is para at position 4. The saturated pyrrolidine contributes four carbons and one nitrogen; the nitro group adds the second nitrogen and two oxygens, while methoxy supplies the third oxygen and one carbon. These pieces total C11H14N2O3. The bracketed charges in SMILES are the conventional bonded nitro representation, not a separate salt. There is one connected component and no encoded configuration. Preserving both aryl locants prevents substitution-pattern ambiguity.
A Rlavie inquiry should cite CAS 67828-57-3 together with the complete preferred name. Supply the requested quantity, a working reply contact, and request-specific information that clarifies the identity question. When sharing a digital drawing, include a MOL or SDF structure file and mention CID 105741 or InChIKey ULBJILHSWMGASA-UHFFFAOYSA-N. Those references allow the exact 2-methoxy, 4-nitro arrangement and the nitrogen-to-aryl bond to be compared directly. Formula alone is less discriminating, so the structure identifier should remain attached to the message.