3-methoxy-4-pyrrolidin-1-ylbenzaldehyde

C12H15NO2 — CID 6500387

IUPAC3-methoxy-4-pyrrolidin-1-ylbenzaldehyde
SMILESCOc1cc(C=O)ccc1N1CCCC1
InChIInChI=1S/C12H15NO2/c1-15-12-8-10(9-14)4-5-11(12)13-6-2-3-7-13/h4-5,8-9H,2-3,6-7H2,1H3
InChIKeyDHEGLVHUQIEQEA-UHFFFAOYSA-N
MW205.26 g/mol
LogP2.11
Rot. Bonds3

About 3-methoxy-4-pyrrolidin-1-ylbenzaldehyde

3-methoxy-4-pyrrolidin-1-ylbenzaldehyde (PubChem CID 6500387) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is 3-methoxy-4-pyrrolidin-1-ylbenzaldehyde.

Molecular Properties

Compound Name3-methoxy-4-pyrrolidin-1-ylbenzaldehyde
PubChem CID6500387
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name3-methoxy-4-pyrrolidin-1-ylbenzaldehyde
SMILESCOc1cc(C=O)ccc1N1CCCC1
InChIInChI=1S/C12H15NO2/c1-15-12-8-10(9-14)4-5-11(12)13-6-2-3-7-13/h4-5,8-9H,2-3,6-7H2,1H3
InChIKeyDHEGLVHUQIEQEA-UHFFFAOYSA-N
XLogP2.11
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-pyrrolidin-1-ylbenzaldehyde?
The IUPAC name of 3-methoxy-4-pyrrolidin-1-ylbenzaldehyde (CID 6500387) is 3-methoxy-4-pyrrolidin-1-ylbenzaldehyde.
What is the SMILES notation for 3-methoxy-4-pyrrolidin-1-ylbenzaldehyde?
The canonical SMILES for 3-methoxy-4-pyrrolidin-1-ylbenzaldehyde is COc1cc(C=O)ccc1N1CCCC1.
What is the InChIKey of 3-methoxy-4-pyrrolidin-1-ylbenzaldehyde?
The InChIKey is DHEGLVHUQIEQEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c1-15-12-8-10(9-14)4-5-11(12)13-6-2-3-7-13/h4-5,8-9H,2-3,6-7H2,1H3.
What are the key properties of 3-methoxy-4-pyrrolidin-1-ylbenzaldehyde?
3-methoxy-4-pyrrolidin-1-ylbenzaldehyde has a molecular weight of 205.26 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-pyrrolidin-1-ylbenzaldehyde is sourced from PubChem (CID 6500387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).