3-(2-hydroxyanilino)-1-pyridin-4-ylbut-2-en-1-one

C15H14N2O2 — CID 878421

IUPAC3-(2-hydroxyanilino)-1-pyridin-4-ylbut-2-en-1-one
SMILESCC(=CC(=O)c1ccncc1)Nc1ccccc1O
InChIInChI=1S/C15H14N2O2/c1-11(17-13-4-2-3-5-14(13)18)10-15(19)12-6-8-16-9-7-12/h2-10,17-18H,1H3
InChIKeyYDDSRCGSOWJCSI-UHFFFAOYSA-N
MW254.29 g/mol
LogP2.99
Rot. Bonds4

About 3-(2-hydroxyanilino)-1-pyridin-4-ylbut-2-en-1-one

3-(2-hydroxyanilino)-1-pyridin-4-ylbut-2-en-1-one (PubChem CID 878421) has the molecular formula C15H14N2O2 and a molecular weight of 254.29 g/mol. Its IUPAC name is 3-(2-hydroxyanilino)-1-pyridin-4-ylbut-2-en-1-one.

Molecular Properties

Compound Name3-(2-hydroxyanilino)-1-pyridin-4-ylbut-2-en-1-one
PubChem CID878421
Molecular FormulaC15H14N2O2
Molecular Weight254.29 g/mol
Exact Mass254.11
IUPAC Name3-(2-hydroxyanilino)-1-pyridin-4-ylbut-2-en-1-one
SMILESCC(=CC(=O)c1ccncc1)Nc1ccccc1O
InChIInChI=1S/C15H14N2O2/c1-11(17-13-4-2-3-5-14(13)18)10-15(19)12-6-8-16-9-7-12/h2-10,17-18H,1H3
InChIKeyYDDSRCGSOWJCSI-UHFFFAOYSA-N
XLogP2.99
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyanilino)-1-pyridin-4-ylbut-2-en-1-one?
The IUPAC name of 3-(2-hydroxyanilino)-1-pyridin-4-ylbut-2-en-1-one (CID 878421) is 3-(2-hydroxyanilino)-1-pyridin-4-ylbut-2-en-1-one.
What is the SMILES notation for 3-(2-hydroxyanilino)-1-pyridin-4-ylbut-2-en-1-one?
The canonical SMILES for 3-(2-hydroxyanilino)-1-pyridin-4-ylbut-2-en-1-one is CC(=CC(=O)c1ccncc1)Nc1ccccc1O.
What is the InChIKey of 3-(2-hydroxyanilino)-1-pyridin-4-ylbut-2-en-1-one?
The InChIKey is YDDSRCGSOWJCSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O2/c1-11(17-13-4-2-3-5-14(13)18)10-15(19)12-6-8-16-9-7-12/h2-10,17-18H,1H3.
What are the key properties of 3-(2-hydroxyanilino)-1-pyridin-4-ylbut-2-en-1-one?
3-(2-hydroxyanilino)-1-pyridin-4-ylbut-2-en-1-one has a molecular weight of 254.29 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyanilino)-1-pyridin-4-ylbut-2-en-1-one is sourced from PubChem (CID 878421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).