2-pyrrolidin-1-ylprop-2-enal

C7H11NO — CID 54519321

IUPAC2-pyrrolidin-1-ylprop-2-enal
SMILESC=C(C=O)N1CCCC1
InChIInChI=1S/C7H11NO/c1-7(6-9)8-4-2-3-5-8/h6H,1-5H2
InChIKeyOHVZIGUGSMRKNK-UHFFFAOYSA-N
MW125.17 g/mol
LogP0.79
Rot. Bonds2

About 2-pyrrolidin-1-ylprop-2-enal

2-pyrrolidin-1-ylprop-2-enal (PubChem CID 54519321) has the molecular formula C7H11NO and a molecular weight of 125.17 g/mol. Its IUPAC name is 2-pyrrolidin-1-ylprop-2-enal.

Molecular Properties

Compound Name2-pyrrolidin-1-ylprop-2-enal
PubChem CID54519321
Molecular FormulaC7H11NO
Molecular Weight125.17 g/mol
Exact Mass125.08
IUPAC Name2-pyrrolidin-1-ylprop-2-enal
SMILESC=C(C=O)N1CCCC1
InChIInChI=1S/C7H11NO/c1-7(6-9)8-4-2-3-5-8/h6H,1-5H2
InChIKeyOHVZIGUGSMRKNK-UHFFFAOYSA-N
XLogP0.79
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.17
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-pyrrolidin-1-ylprop-2-enal?
The IUPAC name of 2-pyrrolidin-1-ylprop-2-enal (CID 54519321) is 2-pyrrolidin-1-ylprop-2-enal.
What is the SMILES notation for 2-pyrrolidin-1-ylprop-2-enal?
The canonical SMILES for 2-pyrrolidin-1-ylprop-2-enal is C=C(C=O)N1CCCC1.
What is the InChIKey of 2-pyrrolidin-1-ylprop-2-enal?
The InChIKey is OHVZIGUGSMRKNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO/c1-7(6-9)8-4-2-3-5-8/h6H,1-5H2.
What are the key properties of 2-pyrrolidin-1-ylprop-2-enal?
2-pyrrolidin-1-ylprop-2-enal has a molecular weight of 125.17 g/mol, XLogP of 0.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrrolidin-1-ylprop-2-enal is sourced from PubChem (CID 54519321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).