3-pyrrolidin-3-ylbut-3-enal

C8H13NO — CID 117268237

IUPAC3-pyrrolidin-3-ylbut-3-enal
SMILESC=C(CC=O)C1CCNC1
InChIInChI=1S/C8H13NO/c1-7(3-5-10)8-2-4-9-6-8/h5,8-9H,1-4,6H2
InChIKeyBJCPRNFWYKCNOK-UHFFFAOYSA-N
MW139.20 g/mol
LogP0.74
Rot. Bonds3

About 3-pyrrolidin-3-ylbut-3-enal

3-pyrrolidin-3-ylbut-3-enal (PubChem CID 117268237) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is 3-pyrrolidin-3-ylbut-3-enal.

Molecular Properties

Compound Name3-pyrrolidin-3-ylbut-3-enal
PubChem CID117268237
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name3-pyrrolidin-3-ylbut-3-enal
SMILESC=C(CC=O)C1CCNC1
InChIInChI=1S/C8H13NO/c1-7(3-5-10)8-2-4-9-6-8/h5,8-9H,1-4,6H2
InChIKeyBJCPRNFWYKCNOK-UHFFFAOYSA-N
XLogP0.74
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-pyrrolidin-3-ylbut-3-enal?
The IUPAC name of 3-pyrrolidin-3-ylbut-3-enal (CID 117268237) is 3-pyrrolidin-3-ylbut-3-enal.
What is the SMILES notation for 3-pyrrolidin-3-ylbut-3-enal?
The canonical SMILES for 3-pyrrolidin-3-ylbut-3-enal is C=C(CC=O)C1CCNC1.
What is the InChIKey of 3-pyrrolidin-3-ylbut-3-enal?
The InChIKey is BJCPRNFWYKCNOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO/c1-7(3-5-10)8-2-4-9-6-8/h5,8-9H,1-4,6H2.
What are the key properties of 3-pyrrolidin-3-ylbut-3-enal?
3-pyrrolidin-3-ylbut-3-enal has a molecular weight of 139.20 g/mol, XLogP of 0.74, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrrolidin-3-ylbut-3-enal is sourced from PubChem (CID 117268237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).