3-methylpyrrolidine-1-carbaldehyde

C6H11NO — CID 20774103

IUPAC3-methylpyrrolidine-1-carbaldehyde
SMILESCC1CCN(C=O)C1
InChIInChI=1S/C6H11NO/c1-6-2-3-7(4-6)5-8/h5-6H,2-4H2,1H3
InChIKeyJZJDJKRIAJEKKE-UHFFFAOYSA-N
MW113.16 g/mol
LogP0.48
Rot. Bonds1

About 3-methylpyrrolidine-1-carbaldehyde

3-methylpyrrolidine-1-carbaldehyde (PubChem CID 20774103) has the molecular formula C6H11NO and a molecular weight of 113.16 g/mol. Its IUPAC name is 3-methylpyrrolidine-1-carbaldehyde.

Molecular Properties

Compound Name3-methylpyrrolidine-1-carbaldehyde
PubChem CID20774103
Molecular FormulaC6H11NO
Molecular Weight113.16 g/mol
Exact Mass113.08
IUPAC Name3-methylpyrrolidine-1-carbaldehyde
SMILESCC1CCN(C=O)C1
InChIInChI=1S/C6H11NO/c1-6-2-3-7(4-6)5-8/h5-6H,2-4H2,1H3
InChIKeyJZJDJKRIAJEKKE-UHFFFAOYSA-N
XLogP0.48
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.16
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-methylpyrrolidine-1-carbaldehyde?
The IUPAC name of 3-methylpyrrolidine-1-carbaldehyde (CID 20774103) is 3-methylpyrrolidine-1-carbaldehyde.
What is the SMILES notation for 3-methylpyrrolidine-1-carbaldehyde?
The canonical SMILES for 3-methylpyrrolidine-1-carbaldehyde is CC1CCN(C=O)C1.
What is the InChIKey of 3-methylpyrrolidine-1-carbaldehyde?
The InChIKey is JZJDJKRIAJEKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO/c1-6-2-3-7(4-6)5-8/h5-6H,2-4H2,1H3.
What are the key properties of 3-methylpyrrolidine-1-carbaldehyde?
3-methylpyrrolidine-1-carbaldehyde has a molecular weight of 113.16 g/mol, XLogP of 0.48, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylpyrrolidine-1-carbaldehyde is sourced from PubChem (CID 20774103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).