(E)-4-hydroxy-4-oxobut-2-enoate;N-pyridin-1-ium-2-ylpyridin-2-amine

C14H13N3O4 — CID 139063797

IUPAC(E)-4-hydroxy-4-oxobut-2-enoate;N-pyridin-1-ium-2-ylpyridin-2-amine
SMILESO=C([O-])/C=C/C(=O)O.c1ccc(Nc2cccc[nH+]2)nc1
InChIInChI=1S/C10H9N3.C4H4O4/c1-3-7-11-9(5-1)13-10-6-2-4-8-12-10;5-3(6)1-2-4(7)8/h1-8H,(H,11,12,13);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyHIRCMGBBYFQBAE-WLHGVMLRSA-N
MW287.28 g/mol
LogP0.02
Rot. Bonds4

About (E)-4-hydroxy-4-oxobut-2-enoate;N-pyridin-1-ium-2-ylpyridin-2-amine

(E)-4-hydroxy-4-oxobut-2-enoate;N-pyridin-1-ium-2-ylpyridin-2-amine (PubChem CID 139063797) has the molecular formula C14H13N3O4 and a molecular weight of 287.28 g/mol. Its IUPAC name is (E)-4-hydroxy-4-oxobut-2-enoate;N-pyridin-1-ium-2-ylpyridin-2-amine.

Molecular Properties

Compound Name(E)-4-hydroxy-4-oxobut-2-enoate;N-pyridin-1-ium-2-ylpyridin-2-amine
PubChem CID139063797
Molecular FormulaC14H13N3O4
Molecular Weight287.28 g/mol
Exact Mass287.09
IUPAC Name(E)-4-hydroxy-4-oxobut-2-enoate;N-pyridin-1-ium-2-ylpyridin-2-amine
SMILESO=C([O-])/C=C/C(=O)O.c1ccc(Nc2cccc[nH+]2)nc1
InChIInChI=1S/C10H9N3.C4H4O4/c1-3-7-11-9(5-1)13-10-6-2-4-8-12-10;5-3(6)1-2-4(7)8/h1-8H,(H,11,12,13);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyHIRCMGBBYFQBAE-WLHGVMLRSA-N
XLogP0.02
TPSA116.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (E)-4-hydroxy-4-oxobut-2-enoate;N-pyridin-1-ium-2-ylpyridin-2-amine?
The IUPAC name of (E)-4-hydroxy-4-oxobut-2-enoate;N-pyridin-1-ium-2-ylpyridin-2-amine (CID 139063797) is (E)-4-hydroxy-4-oxobut-2-enoate;N-pyridin-1-ium-2-ylpyridin-2-amine.
What is the SMILES notation for (E)-4-hydroxy-4-oxobut-2-enoate;N-pyridin-1-ium-2-ylpyridin-2-amine?
The canonical SMILES for (E)-4-hydroxy-4-oxobut-2-enoate;N-pyridin-1-ium-2-ylpyridin-2-amine is O=C([O-])/C=C/C(=O)O.c1ccc(Nc2cccc[nH+]2)nc1.
What is the InChIKey of (E)-4-hydroxy-4-oxobut-2-enoate;N-pyridin-1-ium-2-ylpyridin-2-amine?
The InChIKey is HIRCMGBBYFQBAE-WLHGVMLRSA-N. The full InChI is InChI=1S/C10H9N3.C4H4O4/c1-3-7-11-9(5-1)13-10-6-2-4-8-12-10;5-3(6)1-2-4(7)8/h1-8H,(H,11,12,13);1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-4-hydroxy-4-oxobut-2-enoate;N-pyridin-1-ium-2-ylpyridin-2-amine?
(E)-4-hydroxy-4-oxobut-2-enoate;N-pyridin-1-ium-2-ylpyridin-2-amine has a molecular weight of 287.28 g/mol, XLogP of 0.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-hydroxy-4-oxobut-2-enoate;N-pyridin-1-ium-2-ylpyridin-2-amine is sourced from PubChem (CID 139063797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).