3-pyridin-3-ylbutanal

C9H11NO — CID 12727117

IUPAC3-pyridin-3-ylbutanal
SMILESCC(CC=O)c1cccnc1
InChIInChI=1S/C9H11NO/c1-8(4-6-11)9-3-2-5-10-7-9/h2-3,5-8H,4H2,1H3
InChIKeyFDEFZCIZYKHQDV-UHFFFAOYSA-N
MW149.19 g/mol
LogP1.77
Rot. Bonds3

About 3-pyridin-3-ylbutanal

3-pyridin-3-ylbutanal (PubChem CID 12727117) has the molecular formula C9H11NO and a molecular weight of 149.19 g/mol. Its IUPAC name is 3-pyridin-3-ylbutanal.

Molecular Properties

Compound Name3-pyridin-3-ylbutanal
PubChem CID12727117
Molecular FormulaC9H11NO
Molecular Weight149.19 g/mol
Exact Mass149.08
IUPAC Name3-pyridin-3-ylbutanal
SMILESCC(CC=O)c1cccnc1
InChIInChI=1S/C9H11NO/c1-8(4-6-11)9-3-2-5-10-7-9/h2-3,5-8H,4H2,1H3
InChIKeyFDEFZCIZYKHQDV-UHFFFAOYSA-N
XLogP1.77
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.19
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(Z)-hept-4-en-2-yl]pyridine
CID 83929814
3-pyridin-3-ylbutan-1-ol
CID 23506282
3-[4-(dimethoxymethyl)phenyl]-3-pyridin-3-ylpropanal
CID 18950750
3-(5-chloro-3-pyridinyl)butanal
CID 57229106
ethane;N-[(1S)-1-pyridin-3-ylethyl]formamide
CID 144904685
3-isoquinolin-8-ylbutanal
CID 117288736
ethyl 3-pyridin-3-ylbutanoate
CID 12727116
N,N-diethyl-3-pyridin-3-ylbutanamide
CID 110649111
3-[3-(triazol-2-yl)phenyl]butanal
CID 117306812
(3R)-3-quinolin-7-ylbutanal
CID 59922967
N-(2-methylpropyl)-3-pyridin-3-ylbutanamide
CID 110647374
2-[4-(2-pyridin-3-ylpropyl)phenyl]acetic acid
CID 139662203

Frequently Asked Questions

What is the IUPAC name of 3-pyridin-3-ylbutanal?
The IUPAC name of 3-pyridin-3-ylbutanal (CID 12727117) is 3-pyridin-3-ylbutanal.
What is the SMILES notation for 3-pyridin-3-ylbutanal?
The canonical SMILES for 3-pyridin-3-ylbutanal is CC(CC=O)c1cccnc1.
What is the InChIKey of 3-pyridin-3-ylbutanal?
The InChIKey is FDEFZCIZYKHQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO/c1-8(4-6-11)9-3-2-5-10-7-9/h2-3,5-8H,4H2,1H3.
What are the key properties of 3-pyridin-3-ylbutanal?
3-pyridin-3-ylbutanal has a molecular weight of 149.19 g/mol, XLogP of 1.77, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-3-ylbutanal is sourced from PubChem (CID 12727117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).