1-methylpyrrolidine-3-carbaldehyde

C6H11NO — CID 19841633

IUPAC1-methylpyrrolidine-3-carbaldehyde
SMILESCN1CCC(C=O)C1
InChIInChI=1S/C6H11NO/c1-7-3-2-6(4-7)5-8/h5-6H,2-4H2,1H3
InChIKeySZCSQMWKHQABGW-UHFFFAOYSA-N
MW113.16 g/mol
LogP0.14
Rot. Bonds1

About 1-methylpyrrolidine-3-carbaldehyde

1-methylpyrrolidine-3-carbaldehyde (PubChem CID 19841633) has the molecular formula C6H11NO and a molecular weight of 113.16 g/mol. Its IUPAC name is 1-methylpyrrolidine-3-carbaldehyde.

Molecular Properties

Compound Name1-methylpyrrolidine-3-carbaldehyde
PubChem CID19841633
Molecular FormulaC6H11NO
Molecular Weight113.16 g/mol
Exact Mass113.08
IUPAC Name1-methylpyrrolidine-3-carbaldehyde
SMILESCN1CCC(C=O)C1
InChIInChI=1S/C6H11NO/c1-7-3-2-6(4-7)5-8/h5-6H,2-4H2,1H3
InChIKeySZCSQMWKHQABGW-UHFFFAOYSA-N
XLogP0.14
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.16
LogP ≤ 50.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methylpyrrolidine-3-carbaldehyde?
The IUPAC name of 1-methylpyrrolidine-3-carbaldehyde (CID 19841633) is 1-methylpyrrolidine-3-carbaldehyde.
What is the SMILES notation for 1-methylpyrrolidine-3-carbaldehyde?
The canonical SMILES for 1-methylpyrrolidine-3-carbaldehyde is CN1CCC(C=O)C1.
What is the InChIKey of 1-methylpyrrolidine-3-carbaldehyde?
The InChIKey is SZCSQMWKHQABGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO/c1-7-3-2-6(4-7)5-8/h5-6H,2-4H2,1H3.
What are the key properties of 1-methylpyrrolidine-3-carbaldehyde?
1-methylpyrrolidine-3-carbaldehyde has a molecular weight of 113.16 g/mol, XLogP of 0.14, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylpyrrolidine-3-carbaldehyde is sourced from PubChem (CID 19841633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).