3-pyridin-3-ylpropanal

C8H9NO — CID 11105412

IUPAC3-pyridin-3-ylpropanal
SMILESO=CCCc1cccnc1
InChIInChI=1S/C8H9NO/c10-6-2-4-8-3-1-5-9-7-8/h1,3,5-7H,2,4H2
InChIKeyMQGVOSGGRHAKOE-UHFFFAOYSA-N
MW135.17 g/mol
LogP1.21
Rot. Bonds3

About 3-pyridin-3-ylpropanal

3-pyridin-3-ylpropanal (PubChem CID 11105412) has the molecular formula C8H9NO and a molecular weight of 135.17 g/mol. Its IUPAC name is 3-pyridin-3-ylpropanal.

Molecular Properties

Compound Name3-pyridin-3-ylpropanal
PubChem CID11105412
Molecular FormulaC8H9NO
Molecular Weight135.17 g/mol
Exact Mass135.07
IUPAC Name3-pyridin-3-ylpropanal
SMILESO=CCCc1cccnc1
InChIInChI=1S/C8H9NO/c10-6-2-4-8-3-1-5-9-7-8/h1,3,5-7H,2,4H2
InChIKeyMQGVOSGGRHAKOE-UHFFFAOYSA-N
XLogP1.21
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.17
LogP ≤ 51.21
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 3-pyridin-3-ylpropanal?
The IUPAC name of 3-pyridin-3-ylpropanal (CID 11105412) is 3-pyridin-3-ylpropanal.
What is the SMILES notation for 3-pyridin-3-ylpropanal?
The canonical SMILES for 3-pyridin-3-ylpropanal is O=CCCc1cccnc1.
What is the InChIKey of 3-pyridin-3-ylpropanal?
The InChIKey is MQGVOSGGRHAKOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO/c10-6-2-4-8-3-1-5-9-7-8/h1,3,5-7H,2,4H2.
What are the key properties of 3-pyridin-3-ylpropanal?
3-pyridin-3-ylpropanal has a molecular weight of 135.17 g/mol, XLogP of 1.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-3-ylpropanal is sourced from PubChem (CID 11105412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).