4-(4-oxo-1H-pyridin-3-yl)butanal

C9H11NO2 — CID 90721491

IUPAC4-(4-oxo-1H-pyridin-3-yl)butanal
SMILESO=CCCCc1c[nH]ccc1=O
InChIInChI=1S/C9H11NO2/c11-6-2-1-3-8-7-10-5-4-9(8)12/h4-7H,1-3H2,(H,10,12)
InChIKeyBGWUYAMACQAHNJ-UHFFFAOYSA-N
MW165.19 g/mol
LogP0.90
Rot. Bonds4

About 4-(4-oxo-1H-pyridin-3-yl)butanal

4-(4-oxo-1H-pyridin-3-yl)butanal (PubChem CID 90721491) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is 4-(4-oxo-1H-pyridin-3-yl)butanal.

Molecular Properties

Compound Name4-(4-oxo-1H-pyridin-3-yl)butanal
PubChem CID90721491
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Name4-(4-oxo-1H-pyridin-3-yl)butanal
SMILESO=CCCCc1c[nH]ccc1=O
InChIInChI=1S/C9H11NO2/c11-6-2-1-3-8-7-10-5-4-9(8)12/h4-7H,1-3H2,(H,10,12)
InChIKeyBGWUYAMACQAHNJ-UHFFFAOYSA-N
XLogP0.90
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 50.90
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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Related Compounds

4-Hydroxy-3-pyridylpropylketon
CID 129646694
4-Hydroxy-3-pyridyl-1-butanone
CID 146171330
3-but-3-enyl-1H-pyridin-4-one
CID 21472316
3-Butylpyridin-4-ol
CID 53995115
3-pentyl-1H-pyridin-4-one
CID 67246121
acetaldehyde;3-ethyl-5-methyl-1H-pyridin-4-one
CID 91357447
(E)-7-(methylamino)-5-oxohept-6-enal
CID 129144626
3-hex-5-enyl-1H-pyridin-4-one
CID 160647696
3-(3-oxohept-6-enyl)-1H-pyridin-4-one
CID 86089741
5-[(Z)-hexadec-7-enyl]-4-oxo-1H-pyridine-3-carbaldehyde
CID 125126291
5-ethenyl-4-oxo-1H-pyridine-3-carbaldehyde
CID 125128202
5-hexadec-7-enyl-4-oxo-1H-pyridine-3-carbaldehyde
CID 171138344

Frequently Asked Questions

What is the IUPAC name of 4-(4-oxo-1H-pyridin-3-yl)butanal?
The IUPAC name of 4-(4-oxo-1H-pyridin-3-yl)butanal (CID 90721491) is 4-(4-oxo-1H-pyridin-3-yl)butanal.
What is the SMILES notation for 4-(4-oxo-1H-pyridin-3-yl)butanal?
The canonical SMILES for 4-(4-oxo-1H-pyridin-3-yl)butanal is O=CCCCc1c[nH]ccc1=O.
What is the InChIKey of 4-(4-oxo-1H-pyridin-3-yl)butanal?
The InChIKey is BGWUYAMACQAHNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2/c11-6-2-1-3-8-7-10-5-4-9(8)12/h4-7H,1-3H2,(H,10,12).
What are the key properties of 4-(4-oxo-1H-pyridin-3-yl)butanal?
4-(4-oxo-1H-pyridin-3-yl)butanal has a molecular weight of 165.19 g/mol, XLogP of 0.90, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-oxo-1H-pyridin-3-yl)butanal is sourced from PubChem (CID 90721491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).