4-(6-acetyl-3-pyridinyl)but-3-enal

C11H11NO2 — CID 170481951

IUPAC4-(6-acetyl-3-pyridinyl)but-3-enal
SMILESCC(=O)c1ccc(C=CCC=O)cn1
InChIInChI=1S/C11H11NO2/c1-9(14)11-6-5-10(8-12-11)4-2-3-7-13/h2,4-8H,3H2,1H3
InChIKeyURQIHUJHOBMDCT-UHFFFAOYSA-N
MW189.21 g/mol
LogP1.89
Rot. Bonds4

About 4-(6-acetyl-3-pyridinyl)but-3-enal

4-(6-acetyl-3-pyridinyl)but-3-enal (PubChem CID 170481951) has the molecular formula C11H11NO2 and a molecular weight of 189.21 g/mol. Its IUPAC name is 4-(6-acetyl-3-pyridinyl)but-3-enal.

Molecular Properties

Compound Name4-(6-acetyl-3-pyridinyl)but-3-enal
PubChem CID170481951
Molecular FormulaC11H11NO2
Molecular Weight189.21 g/mol
Exact Mass189.08
IUPAC Name4-(6-acetyl-3-pyridinyl)but-3-enal
SMILESCC(=O)c1ccc(C=CCC=O)cn1
InChIInChI=1S/C11H11NO2/c1-9(14)11-6-5-10(8-12-11)4-2-3-7-13/h2,4-8H,3H2,1H3
InChIKeyURQIHUJHOBMDCT-UHFFFAOYSA-N
XLogP1.89
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(6-acetyl-3-pyridinyl)prop-2-enoic acid
CID 169460546
4-(6-fluoro-3-pyridinyl)but-3-enal
CID 170481333
4-(4-acetyl-3-hydroxyphenyl)but-3-enal
CID 170482122
5-[4-(methylamino)but-1-enyl]pyridine-2-carboxylic acid
CID 170495822
4-(4-acetyl-3-chlorophenyl)but-3-enal
CID 170482150
methyl 5-(3-cyanoprop-1-enyl)pyridine-2-carboxylate
CID 170800108
5-(3-chloroprop-1-enyl)pyridine-2-carboxylic acid
CID 169477398
5-(3-aminoprop-1-enyl)pyridine-2-carboxylic acid
CID 169463626
benzyl N-[4-(6-acetyl-3-pyridinyl)but-3-enyl]carbamate
CID 170494132
1-[5-(dimethylamino)-2-pyridinyl]ethanone
CID 45086299
4-(4-oxobut-1-enyl)benzaldehyde
CID 170481464
1-[5-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-2-pyridinyl]ethanone
CID 112587862

Frequently Asked Questions

What is the IUPAC name of 4-(6-acetyl-3-pyridinyl)but-3-enal?
The IUPAC name of 4-(6-acetyl-3-pyridinyl)but-3-enal (CID 170481951) is 4-(6-acetyl-3-pyridinyl)but-3-enal.
What is the SMILES notation for 4-(6-acetyl-3-pyridinyl)but-3-enal?
The canonical SMILES for 4-(6-acetyl-3-pyridinyl)but-3-enal is CC(=O)c1ccc(C=CCC=O)cn1.
What is the InChIKey of 4-(6-acetyl-3-pyridinyl)but-3-enal?
The InChIKey is URQIHUJHOBMDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2/c1-9(14)11-6-5-10(8-12-11)4-2-3-7-13/h2,4-8H,3H2,1H3.
What are the key properties of 4-(6-acetyl-3-pyridinyl)but-3-enal?
4-(6-acetyl-3-pyridinyl)but-3-enal has a molecular weight of 189.21 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-acetyl-3-pyridinyl)but-3-enal is sourced from PubChem (CID 170481951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).