2-benzylidene-4-pyridin-2-ylbutanal

C16H15NO — CID 54298118

IUPAC2-benzylidene-4-pyridin-2-ylbutanal
SMILESO=CC(=Cc1ccccc1)CCc1ccccn1
InChIInChI=1S/C16H15NO/c18-13-15(12-14-6-2-1-3-7-14)9-10-16-8-4-5-11-17-16/h1-8,11-13H,9-10H2
InChIKeyMPBVVLCUKPUZHN-UHFFFAOYSA-N
MW237.30 g/mol
LogP3.30
Rot. Bonds5

About 2-benzylidene-4-pyridin-2-ylbutanal

2-benzylidene-4-pyridin-2-ylbutanal (PubChem CID 54298118) has the molecular formula C16H15NO and a molecular weight of 237.30 g/mol. Its IUPAC name is 2-benzylidene-4-pyridin-2-ylbutanal.

Molecular Properties

Compound Name2-benzylidene-4-pyridin-2-ylbutanal
PubChem CID54298118
Molecular FormulaC16H15NO
Molecular Weight237.30 g/mol
Exact Mass237.12
IUPAC Name2-benzylidene-4-pyridin-2-ylbutanal
SMILESO=CC(=Cc1ccccc1)CCc1ccccn1
InChIInChI=1S/C16H15NO/c18-13-15(12-14-6-2-1-3-7-14)9-10-16-8-4-5-11-17-16/h1-8,11-13H,9-10H2
InChIKeyMPBVVLCUKPUZHN-UHFFFAOYSA-N
XLogP3.30
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 53.30
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

1,4-dipyridin-2-ylbutan-2-one
CID 105108067
3-pyridin-2-ylpropanoyl chloride;hydrochloride
CID 87464337
N-(3-oxo-1-phenylprop-1-en-2-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 54378282
3-(2-pyridin-2-ylethylamino)propanoic acid
CID 28830364
N-methyl-3-pyridin-2-ylpropanamide
CID 14093010
3-pyridin-2-yl-1-pyrrolidin-1-ylpropan-1-one
CID 84583378
N-methyl-2-pyridin-2-yl-N-(pyridin-2-ylmethyl)ethanamine;oxalic acid
CID 2845946
CID 131857449
CID 131857449
5-pyridin-2-ylpentanal
CID 13416615
(2Z)-2-(pyridin-2-ylmethylidene)hexanal
CID 88508885
(2S)-1-(3-pyridin-2-ylpropanoyl)pyrrolidine-2-carboxylic acid
CID 81453761
1-[(3S)-1-methylpyrrolidin-3-yl]-4-pyridin-2-ylbutan-2-one
CID 58032898

Frequently Asked Questions

What is the IUPAC name of 2-benzylidene-4-pyridin-2-ylbutanal?
The IUPAC name of 2-benzylidene-4-pyridin-2-ylbutanal (CID 54298118) is 2-benzylidene-4-pyridin-2-ylbutanal.
What is the SMILES notation for 2-benzylidene-4-pyridin-2-ylbutanal?
The canonical SMILES for 2-benzylidene-4-pyridin-2-ylbutanal is O=CC(=Cc1ccccc1)CCc1ccccn1.
What is the InChIKey of 2-benzylidene-4-pyridin-2-ylbutanal?
The InChIKey is MPBVVLCUKPUZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO/c18-13-15(12-14-6-2-1-3-7-14)9-10-16-8-4-5-11-17-16/h1-8,11-13H,9-10H2.
What are the key properties of 2-benzylidene-4-pyridin-2-ylbutanal?
2-benzylidene-4-pyridin-2-ylbutanal has a molecular weight of 237.30 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylidene-4-pyridin-2-ylbutanal is sourced from PubChem (CID 54298118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).