(E)-3-(2,3-dihydropyridin-5-yl)prop-2-enal

C8H9NO — CID 134233751

IUPAC(E)-3-(2,3-dihydropyridin-5-yl)prop-2-enal
SMILESO=C/C=C/C1=CCCN=C1
InChIInChI=1S/C8H9NO/c10-6-2-4-8-3-1-5-9-7-8/h2-4,6-7H,1,5H2/b4-2+
InChIKeyWXZLLEYUDZRDAR-DUXPYHPUSA-N
MW135.17 g/mol
LogP1.14
Rot. Bonds2

About (E)-3-(2,3-dihydropyridin-5-yl)prop-2-enal

(E)-3-(2,3-dihydropyridin-5-yl)prop-2-enal (PubChem CID 134233751) has the molecular formula C8H9NO and a molecular weight of 135.17 g/mol. Its IUPAC name is (E)-3-(2,3-dihydropyridin-5-yl)prop-2-enal.

Molecular Properties

Compound Name(E)-3-(2,3-dihydropyridin-5-yl)prop-2-enal
PubChem CID134233751
Molecular FormulaC8H9NO
Molecular Weight135.17 g/mol
Exact Mass135.07
IUPAC Name(E)-3-(2,3-dihydropyridin-5-yl)prop-2-enal
SMILESO=C/C=C/C1=CCCN=C1
InChIInChI=1S/C8H9NO/c10-6-2-4-8-3-1-5-9-7-8/h2-4,6-7H,1,5H2/b4-2+
InChIKeyWXZLLEYUDZRDAR-DUXPYHPUSA-N
XLogP1.14
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.17
LogP ≤ 51.14
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 (E)-3-(2,3-dihydropyridin-5-yl)prop-2-enal?
The IUPAC name of (E)-3-(2,3-dihydropyridin-5-yl)prop-2-enal (CID 134233751) is (E)-3-(2,3-dihydropyridin-5-yl)prop-2-enal.
What is the SMILES notation for (E)-3-(2,3-dihydropyridin-5-yl)prop-2-enal?
The canonical SMILES for (E)-3-(2,3-dihydropyridin-5-yl)prop-2-enal is O=C/C=C/C1=CCCN=C1.
What is the InChIKey of (E)-3-(2,3-dihydropyridin-5-yl)prop-2-enal?
The InChIKey is WXZLLEYUDZRDAR-DUXPYHPUSA-N. The full InChI is InChI=1S/C8H9NO/c10-6-2-4-8-3-1-5-9-7-8/h2-4,6-7H,1,5H2/b4-2+.
What are the key properties of (E)-3-(2,3-dihydropyridin-5-yl)prop-2-enal?
(E)-3-(2,3-dihydropyridin-5-yl)prop-2-enal has a molecular weight of 135.17 g/mol, XLogP of 1.14, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,3-dihydropyridin-5-yl)prop-2-enal is sourced from PubChem (CID 134233751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).