2-pyrrolidin-1-ylbut-2-enal

C8H13NO — CID 88912200

IUPAC2-pyrrolidin-1-ylbut-2-enal
SMILESCC=C(C=O)N1CCCC1
InChIInChI=1S/C8H13NO/c1-2-8(7-10)9-5-3-4-6-9/h2,7H,3-6H2,1H3
InChIKeyXDQUIKZANUIANS-UHFFFAOYSA-N
MW139.20 g/mol
LogP1.18
Rot. Bonds2

About 2-pyrrolidin-1-ylbut-2-enal

2-pyrrolidin-1-ylbut-2-enal (PubChem CID 88912200) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is 2-pyrrolidin-1-ylbut-2-enal.

Molecular Properties

Compound Name2-pyrrolidin-1-ylbut-2-enal
PubChem CID88912200
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name2-pyrrolidin-1-ylbut-2-enal
SMILESCC=C(C=O)N1CCCC1
InChIInChI=1S/C8H13NO/c1-2-8(7-10)9-5-3-4-6-9/h2,7H,3-6H2,1H3
InChIKeyXDQUIKZANUIANS-UHFFFAOYSA-N
XLogP1.18
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 51.18
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-ylbut-2-enal?
The IUPAC name of 2-pyrrolidin-1-ylbut-2-enal (CID 88912200) is 2-pyrrolidin-1-ylbut-2-enal.
What is the SMILES notation for 2-pyrrolidin-1-ylbut-2-enal?
The canonical SMILES for 2-pyrrolidin-1-ylbut-2-enal is CC=C(C=O)N1CCCC1.
What is the InChIKey of 2-pyrrolidin-1-ylbut-2-enal?
The InChIKey is XDQUIKZANUIANS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO/c1-2-8(7-10)9-5-3-4-6-9/h2,7H,3-6H2,1H3.
What are the key properties of 2-pyrrolidin-1-ylbut-2-enal?
2-pyrrolidin-1-ylbut-2-enal has a molecular weight of 139.20 g/mol, XLogP of 1.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrrolidin-1-ylbut-2-enal is sourced from PubChem (CID 88912200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).