2,5-dimethoxy-4-pyrrolidin-1-ylbenzaldehyde

C13H17NO3 — CID 891783

IUPAC2,5-dimethoxy-4-pyrrolidin-1-ylbenzaldehyde
SMILESCOc1cc(N2CCCC2)c(OC)cc1C=O
InChIInChI=1S/C13H17NO3/c1-16-12-8-11(14-5-3-4-6-14)13(17-2)7-10(12)9-15/h7-9H,3-6H2,1-2H3
InChIKeyPVYKEKQDQZMXCB-UHFFFAOYSA-N
MW235.28 g/mol
LogP2.12
Rot. Bonds4

About 2,5-dimethoxy-4-pyrrolidin-1-ylbenzaldehyde

2,5-dimethoxy-4-pyrrolidin-1-ylbenzaldehyde (PubChem CID 891783) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 2,5-dimethoxy-4-pyrrolidin-1-ylbenzaldehyde.

Molecular Properties

Compound Name2,5-dimethoxy-4-pyrrolidin-1-ylbenzaldehyde
PubChem CID891783
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name2,5-dimethoxy-4-pyrrolidin-1-ylbenzaldehyde
SMILESCOc1cc(N2CCCC2)c(OC)cc1C=O
InChIInChI=1S/C13H17NO3/c1-16-12-8-11(14-5-3-4-6-14)13(17-2)7-10(12)9-15/h7-9H,3-6H2,1-2H3
InChIKeyPVYKEKQDQZMXCB-UHFFFAOYSA-N
XLogP2.12
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 2,5-dimethoxy-4-pyrrolidin-1-ylbenzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethoxy-4-pyrrolidin-1-ylbenzaldehyde?
The IUPAC name of 2,5-dimethoxy-4-pyrrolidin-1-ylbenzaldehyde (CID 891783) is 2,5-dimethoxy-4-pyrrolidin-1-ylbenzaldehyde.
What is the SMILES notation for 2,5-dimethoxy-4-pyrrolidin-1-ylbenzaldehyde?
The canonical SMILES for 2,5-dimethoxy-4-pyrrolidin-1-ylbenzaldehyde is COc1cc(N2CCCC2)c(OC)cc1C=O.
What is the InChIKey of 2,5-dimethoxy-4-pyrrolidin-1-ylbenzaldehyde?
The InChIKey is PVYKEKQDQZMXCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-16-12-8-11(14-5-3-4-6-14)13(17-2)7-10(12)9-15/h7-9H,3-6H2,1-2H3.
What are the key properties of 2,5-dimethoxy-4-pyrrolidin-1-ylbenzaldehyde?
2,5-dimethoxy-4-pyrrolidin-1-ylbenzaldehyde has a molecular weight of 235.28 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethoxy-4-pyrrolidin-1-ylbenzaldehyde is sourced from PubChem (CID 891783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).