2-(1-butyl-2-oxo-4-pyridinyl)prop-2-enoic acid

C12H15NO3 — CID 70481005

IUPAC2-(1-butyl-2-oxo-4-pyridinyl)prop-2-enoic acid
SMILESC=C(C(=O)O)c1ccn(CCCC)c(=O)c1
InChIInChI=1S/C12H15NO3/c1-3-4-6-13-7-5-10(8-11(13)14)9(2)12(15)16/h5,7-8H,2-4,6H2,1H3,(H,15,16)
InChIKeyLEEMOVUVQMZSLR-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.75
Rot. Bonds5

About 2-(1-butyl-2-oxo-4-pyridinyl)prop-2-enoic acid

2-(1-butyl-2-oxo-4-pyridinyl)prop-2-enoic acid (PubChem CID 70481005) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 2-(1-butyl-2-oxo-4-pyridinyl)prop-2-enoic acid.

Molecular Properties

Compound Name2-(1-butyl-2-oxo-4-pyridinyl)prop-2-enoic acid
PubChem CID70481005
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name2-(1-butyl-2-oxo-4-pyridinyl)prop-2-enoic acid
SMILESC=C(C(=O)O)c1ccn(CCCC)c(=O)c1
InChIInChI=1S/C12H15NO3/c1-3-4-6-13-7-5-10(8-11(13)14)9(2)12(15)16/h5,7-8H,2-4,6H2,1H3,(H,15,16)
InChIKeyLEEMOVUVQMZSLR-UHFFFAOYSA-N
XLogP1.75
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-butyl-2-oxo-4-pyridinyl)prop-2-enoic acid?
The IUPAC name of 2-(1-butyl-2-oxo-4-pyridinyl)prop-2-enoic acid (CID 70481005) is 2-(1-butyl-2-oxo-4-pyridinyl)prop-2-enoic acid.
What is the SMILES notation for 2-(1-butyl-2-oxo-4-pyridinyl)prop-2-enoic acid?
The canonical SMILES for 2-(1-butyl-2-oxo-4-pyridinyl)prop-2-enoic acid is C=C(C(=O)O)c1ccn(CCCC)c(=O)c1.
What is the InChIKey of 2-(1-butyl-2-oxo-4-pyridinyl)prop-2-enoic acid?
The InChIKey is LEEMOVUVQMZSLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-3-4-6-13-7-5-10(8-11(13)14)9(2)12(15)16/h5,7-8H,2-4,6H2,1H3,(H,15,16).
What are the key properties of 2-(1-butyl-2-oxo-4-pyridinyl)prop-2-enoic acid?
2-(1-butyl-2-oxo-4-pyridinyl)prop-2-enoic acid has a molecular weight of 221.26 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-butyl-2-oxo-4-pyridinyl)prop-2-enoic acid is sourced from PubChem (CID 70481005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).