4-(1,2-dihydropyridin-6-yl)butanal

C9H13NO — CID 87157325

IUPAC4-(1,2-dihydropyridin-6-yl)butanal
SMILESO=CCCCC1=CC=CCN1
InChIInChI=1S/C9H13NO/c11-8-4-2-6-9-5-1-3-7-10-9/h1,3,5,8,10H,2,4,6-7H2
InChIKeyQQWPYYBIQLCRFG-UHFFFAOYSA-N
MW151.21 g/mol
LogP1.40
Rot. Bonds4

About 4-(1,2-dihydropyridin-6-yl)butanal

4-(1,2-dihydropyridin-6-yl)butanal (PubChem CID 87157325) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is 4-(1,2-dihydropyridin-6-yl)butanal.

Molecular Properties

Compound Name4-(1,2-dihydropyridin-6-yl)butanal
PubChem CID87157325
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name4-(1,2-dihydropyridin-6-yl)butanal
SMILESO=CCCCC1=CC=CCN1
InChIInChI=1S/C9H13NO/c11-8-4-2-6-9-5-1-3-7-10-9/h1,3,5,8,10H,2,4,6-7H2
InChIKeyQQWPYYBIQLCRFG-UHFFFAOYSA-N
XLogP1.40
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1,2-dihydropyridin-6-yl)butanal?
The IUPAC name of 4-(1,2-dihydropyridin-6-yl)butanal (CID 87157325) is 4-(1,2-dihydropyridin-6-yl)butanal.
What is the SMILES notation for 4-(1,2-dihydropyridin-6-yl)butanal?
The canonical SMILES for 4-(1,2-dihydropyridin-6-yl)butanal is O=CCCCC1=CC=CCN1.
What is the InChIKey of 4-(1,2-dihydropyridin-6-yl)butanal?
The InChIKey is QQWPYYBIQLCRFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO/c11-8-4-2-6-9-5-1-3-7-10-9/h1,3,5,8,10H,2,4,6-7H2.
What are the key properties of 4-(1,2-dihydropyridin-6-yl)butanal?
4-(1,2-dihydropyridin-6-yl)butanal has a molecular weight of 151.21 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2-dihydropyridin-6-yl)butanal is sourced from PubChem (CID 87157325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).