2-(6-methoxy-2-pyridinyl)propanedial

C9H9NO3 — CID 89007961

IUPAC2-(6-methoxy-2-pyridinyl)propanedial
SMILESCOc1cccc(C(C=O)C=O)n1
InChIInChI=1S/C9H9NO3/c1-13-9-4-2-3-8(10-9)7(5-11)6-12/h2-7H,1H3
InChIKeyRGYHUSUJVXMYKU-UHFFFAOYSA-N
MW179.17 g/mol
LogP0.57
Rot. Bonds4

About 2-(6-methoxy-2-pyridinyl)propanedial

2-(6-methoxy-2-pyridinyl)propanedial (PubChem CID 89007961) has the molecular formula C9H9NO3 and a molecular weight of 179.17 g/mol. Its IUPAC name is 2-(6-methoxy-2-pyridinyl)propanedial.

Molecular Properties

Compound Name2-(6-methoxy-2-pyridinyl)propanedial
PubChem CID89007961
Molecular FormulaC9H9NO3
Molecular Weight179.17 g/mol
Exact Mass179.06
IUPAC Name2-(6-methoxy-2-pyridinyl)propanedial
SMILESCOc1cccc(C(C=O)C=O)n1
InChIInChI=1S/C9H9NO3/c1-13-9-4-2-3-8(10-9)7(5-11)6-12/h2-7H,1H3
InChIKeyRGYHUSUJVXMYKU-UHFFFAOYSA-N
XLogP0.57
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.17
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6-methoxy-2-pyridinyl)propanedial?
The IUPAC name of 2-(6-methoxy-2-pyridinyl)propanedial (CID 89007961) is 2-(6-methoxy-2-pyridinyl)propanedial.
What is the SMILES notation for 2-(6-methoxy-2-pyridinyl)propanedial?
The canonical SMILES for 2-(6-methoxy-2-pyridinyl)propanedial is COc1cccc(C(C=O)C=O)n1.
What is the InChIKey of 2-(6-methoxy-2-pyridinyl)propanedial?
The InChIKey is RGYHUSUJVXMYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3/c1-13-9-4-2-3-8(10-9)7(5-11)6-12/h2-7H,1H3.
What are the key properties of 2-(6-methoxy-2-pyridinyl)propanedial?
2-(6-methoxy-2-pyridinyl)propanedial has a molecular weight of 179.17 g/mol, XLogP of 0.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methoxy-2-pyridinyl)propanedial is sourced from PubChem (CID 89007961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).