2-(pyridin-3-ylmethylidene)hexanal

C12H15NO — CID 54164984

IUPAC2-(pyridin-3-ylmethylidene)hexanal
SMILESCCCCC(C=O)=Cc1cccnc1
InChIInChI=1S/C12H15NO/c1-2-3-5-12(10-14)8-11-6-4-7-13-9-11/h4,6-10H,2-3,5H2,1H3
InChIKeyORAGABIIJXIZCR-UHFFFAOYSA-N
MW189.26 g/mol
LogP2.85
Rot. Bonds5

About 2-(pyridin-3-ylmethylidene)hexanal

2-(pyridin-3-ylmethylidene)hexanal (PubChem CID 54164984) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is 2-(pyridin-3-ylmethylidene)hexanal.

Molecular Properties

Compound Name2-(pyridin-3-ylmethylidene)hexanal
PubChem CID54164984
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name2-(pyridin-3-ylmethylidene)hexanal
SMILESCCCCC(C=O)=Cc1cccnc1
InChIInChI=1S/C12H15NO/c1-2-3-5-12(10-14)8-11-6-4-7-13-9-11/h4,6-10H,2-3,5H2,1H3
InChIKeyORAGABIIJXIZCR-UHFFFAOYSA-N
XLogP2.85
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-pyridin-3-yloct-1-en-3-one
CID 70109374
1-(butylamino)-2-pyridin-3-ylethenol
CID 71416550
N-butyl-2-cyano-3-pyridin-3-ylprop-2-enamide
CID 5020774
(Z)-2-methoxy-3-pyridin-3-ylprop-2-enal
CID 102492010
1-pyridin-3-ylpentan-1-one
CID 12648543
ethyl (2E)-5-oxo-2-(pyridin-3-ylmethylidene)hexanoate
CID 11172665
ethyl (2Z)-5-oxo-2-(pyridin-3-ylmethylidene)hexanoate
CID 177480730
N-[(Z)-pyridin-3-ylmethylideneamino]decanamide
CID 6008044
N-[(Z)-pyridin-3-ylmethylideneamino]dodecanamide
CID 6018184
(2E)-2-[(4-fluorophenyl)methylidene]heptanal
CID 135262924
(2E)-2-benzylideneoctanal;3-hydroxybutan-2-one
CID 174895321
(Z)-1-hydroxy-1-pyridin-3-ylhept-1-en-3-one
CID 45272531

Frequently Asked Questions

What is the IUPAC name of 2-(pyridin-3-ylmethylidene)hexanal?
The IUPAC name of 2-(pyridin-3-ylmethylidene)hexanal (CID 54164984) is 2-(pyridin-3-ylmethylidene)hexanal.
What is the SMILES notation for 2-(pyridin-3-ylmethylidene)hexanal?
The canonical SMILES for 2-(pyridin-3-ylmethylidene)hexanal is CCCCC(C=O)=Cc1cccnc1.
What is the InChIKey of 2-(pyridin-3-ylmethylidene)hexanal?
The InChIKey is ORAGABIIJXIZCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO/c1-2-3-5-12(10-14)8-11-6-4-7-13-9-11/h4,6-10H,2-3,5H2,1H3.
What are the key properties of 2-(pyridin-3-ylmethylidene)hexanal?
2-(pyridin-3-ylmethylidene)hexanal has a molecular weight of 189.26 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyridin-3-ylmethylidene)hexanal is sourced from PubChem (CID 54164984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).