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

C15H14N2O2 — CID 5410864

IUPAC(E)-3-(2-hydroxyanilino)-1-pyridin-3-ylbut-2-en-1-one
SMILESC/C(=C\C(=O)c1cccnc1)Nc1ccccc1O
InChIInChI=1S/C15H14N2O2/c1-11(17-13-6-2-3-7-14(13)18)9-15(19)12-5-4-8-16-10-12/h2-10,17-18H,1H3/b11-9+
InChIKeyINZNCSXZCNJEAH-PKNBQFBNSA-N
MW254.29 g/mol
LogP2.99
Rot. Bonds4

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

(E)-3-(2-hydroxyanilino)-1-pyridin-3-ylbut-2-en-1-one (PubChem CID 5410864) has the molecular formula C15H14N2O2 and a molecular weight of 254.29 g/mol. Its IUPAC name is (E)-3-(2-hydroxyanilino)-1-pyridin-3-ylbut-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-hydroxyanilino)-1-pyridin-3-ylbut-2-en-1-one
PubChem CID5410864
Molecular FormulaC15H14N2O2
Molecular Weight254.29 g/mol
Exact Mass254.11
IUPAC Name(E)-3-(2-hydroxyanilino)-1-pyridin-3-ylbut-2-en-1-one
SMILESC/C(=C\C(=O)c1cccnc1)Nc1ccccc1O
InChIInChI=1S/C15H14N2O2/c1-11(17-13-6-2-3-7-14(13)18)9-15(19)12-5-4-8-16-10-12/h2-10,17-18H,1H3/b11-9+
InChIKeyINZNCSXZCNJEAH-PKNBQFBNSA-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 (E)-3-(2-hydroxyanilino)-1-pyridin-3-ylbut-2-en-1-one?
The IUPAC name of (E)-3-(2-hydroxyanilino)-1-pyridin-3-ylbut-2-en-1-one (CID 5410864) is (E)-3-(2-hydroxyanilino)-1-pyridin-3-ylbut-2-en-1-one.
What is the SMILES notation for (E)-3-(2-hydroxyanilino)-1-pyridin-3-ylbut-2-en-1-one?
The canonical SMILES for (E)-3-(2-hydroxyanilino)-1-pyridin-3-ylbut-2-en-1-one is C/C(=C\C(=O)c1cccnc1)Nc1ccccc1O.
What is the InChIKey of (E)-3-(2-hydroxyanilino)-1-pyridin-3-ylbut-2-en-1-one?
The InChIKey is INZNCSXZCNJEAH-PKNBQFBNSA-N. The full InChI is InChI=1S/C15H14N2O2/c1-11(17-13-6-2-3-7-14(13)18)9-15(19)12-5-4-8-16-10-12/h2-10,17-18H,1H3/b11-9+.
What are the key properties of (E)-3-(2-hydroxyanilino)-1-pyridin-3-ylbut-2-en-1-one?
(E)-3-(2-hydroxyanilino)-1-pyridin-3-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 (E)-3-(2-hydroxyanilino)-1-pyridin-3-ylbut-2-en-1-one is sourced from PubChem (CID 5410864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).