1-ethylpyrrolidine-3-carbaldehyde

C7H13NO — CID 84647972

IUPAC1-ethylpyrrolidine-3-carbaldehyde
SMILESCCN1CCC(C=O)C1
InChIInChI=1S/C7H13NO/c1-2-8-4-3-7(5-8)6-9/h6-7H,2-5H2,1H3
InChIKeyMFWSUINTUGOCRD-UHFFFAOYSA-N
MW127.19 g/mol
LogP0.53
Rot. Bonds2

About 1-ethylpyrrolidine-3-carbaldehyde

1-ethylpyrrolidine-3-carbaldehyde (PubChem CID 84647972) has the molecular formula C7H13NO and a molecular weight of 127.19 g/mol. Its IUPAC name is 1-ethylpyrrolidine-3-carbaldehyde.

Molecular Properties

Compound Name1-ethylpyrrolidine-3-carbaldehyde
PubChem CID84647972
Molecular FormulaC7H13NO
Molecular Weight127.19 g/mol
Exact Mass127.10
IUPAC Name1-ethylpyrrolidine-3-carbaldehyde
SMILESCCN1CCC(C=O)C1
InChIInChI=1S/C7H13NO/c1-2-8-4-3-7(5-8)6-9/h6-7H,2-5H2,1H3
InChIKeyMFWSUINTUGOCRD-UHFFFAOYSA-N
XLogP0.53
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.19
LogP ≤ 50.53
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-ethylpyrrolidine-3-carbaldehyde?
The IUPAC name of 1-ethylpyrrolidine-3-carbaldehyde (CID 84647972) is 1-ethylpyrrolidine-3-carbaldehyde.
What is the SMILES notation for 1-ethylpyrrolidine-3-carbaldehyde?
The canonical SMILES for 1-ethylpyrrolidine-3-carbaldehyde is CCN1CCC(C=O)C1.
What is the InChIKey of 1-ethylpyrrolidine-3-carbaldehyde?
The InChIKey is MFWSUINTUGOCRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO/c1-2-8-4-3-7(5-8)6-9/h6-7H,2-5H2,1H3.
What are the key properties of 1-ethylpyrrolidine-3-carbaldehyde?
1-ethylpyrrolidine-3-carbaldehyde has a molecular weight of 127.19 g/mol, XLogP of 0.53, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylpyrrolidine-3-carbaldehyde is sourced from PubChem (CID 84647972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).