2,3-dihydropyridine;propanal

C8H13NO — CID 174838401

IUPAC2,3-dihydropyridine;propanal
SMILESC1=CCCN=C1.CCC=O
InChIInChI=1S/C5H7N.C3H6O/c1-2-4-6-5-3-1;1-2-3-4/h1-2,4H,3,5H2;3H,2H2,1H3
InChIKeyYDZRUYXPACWWAY-UHFFFAOYSA-N
MW139.20 g/mol
LogP1.61
Rot. Bonds1

About 2,3-dihydropyridine;propanal

2,3-dihydropyridine;propanal (PubChem CID 174838401) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is 2,3-dihydropyridine;propanal.

Molecular Properties

Compound Name2,3-dihydropyridine;propanal
PubChem CID174838401
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name2,3-dihydropyridine;propanal
SMILESC1=CCCN=C1.CCC=O
InChIInChI=1S/C5H7N.C3H6O/c1-2-4-6-5-3-1;1-2-3-4/h1-2,4H,3,5H2;3H,2H2,1H3
InChIKeyYDZRUYXPACWWAY-UHFFFAOYSA-N
XLogP1.61
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 51.61
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 2,3-dihydropyridine;propanal?
The IUPAC name of 2,3-dihydropyridine;propanal (CID 174838401) is 2,3-dihydropyridine;propanal.
What is the SMILES notation for 2,3-dihydropyridine;propanal?
The canonical SMILES for 2,3-dihydropyridine;propanal is C1=CCCN=C1.CCC=O.
What is the InChIKey of 2,3-dihydropyridine;propanal?
The InChIKey is YDZRUYXPACWWAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N.C3H6O/c1-2-4-6-5-3-1;1-2-3-4/h1-2,4H,3,5H2;3H,2H2,1H3.
What are the key properties of 2,3-dihydropyridine;propanal?
2,3-dihydropyridine;propanal has a molecular weight of 139.20 g/mol, XLogP of 1.61, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydropyridine;propanal is sourced from PubChem (CID 174838401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).