(E)-but-2-enedioic acid;2-pyridin-2-ylpyridine

C14H12N2O4 — CID 139063802

IUPAC(E)-but-2-enedioic acid;2-pyridin-2-ylpyridine
SMILESO=C(O)/C=C/C(=O)O.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/C10H8N2.C4H4O4/c1-3-7-11-9(5-1)10-6-2-4-8-12-10;5-3(6)1-2-4(7)8/h1-8H;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyTVTTWXBWMIEWPW-WLHGVMLRSA-N
MW272.26 g/mol
LogP1.86
Rot. Bonds3

About (E)-but-2-enedioic acid;2-pyridin-2-ylpyridine

(E)-but-2-enedioic acid;2-pyridin-2-ylpyridine (PubChem CID 139063802) has the molecular formula C14H12N2O4 and a molecular weight of 272.26 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;2-pyridin-2-ylpyridine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;2-pyridin-2-ylpyridine
PubChem CID139063802
Molecular FormulaC14H12N2O4
Molecular Weight272.26 g/mol
Exact Mass272.08
IUPAC Name(E)-but-2-enedioic acid;2-pyridin-2-ylpyridine
SMILESO=C(O)/C=C/C(=O)O.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/C10H8N2.C4H4O4/c1-3-7-11-9(5-1)10-6-2-4-8-12-10;5-3(6)1-2-4(7)8/h1-8H;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyTVTTWXBWMIEWPW-WLHGVMLRSA-N
XLogP1.86
TPSA100.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(azepin-2-one);bis((E)-but-2-enedioic acid)
CID 67657708
dioxidanium;bis((Z)-but-2-enedioate);nickel;tetrakis(2-pyridin-2-ylpyridine);tridecahydrate
CID 139075709
(2E,4E)-hexa-2,4-dienoic acid;2-phenylpyridine
CID 175021923
tris(2-pyridin-2-ylpyridine);ruthenium
CID 6100643
2-pyridin-2-ylpyridine;hydroiodide
CID 172833113
2-pyridin-2-ylpyridine;ruthenium(2+)
CID 140596360
nickel;tris(2-pyridin-2-ylpyridine)
CID 76737267
bis(2-pyridin-2-ylpyridine);ruthenium
CID 87118114
2-pyridin-2-ylpyridine;rhenium;tetrachloride
CID 52939847
2-pyridin-2-ylpyridine;dihydroiodide
CID 173445353
perchloric acid;2-pyridin-2-ylpyridine
CID 71352928
2-benzylpyridine;(Z)-but-2-enedioic acid
CID 5356234

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;2-pyridin-2-ylpyridine?
The IUPAC name of (E)-but-2-enedioic acid;2-pyridin-2-ylpyridine (CID 139063802) is (E)-but-2-enedioic acid;2-pyridin-2-ylpyridine.
What is the SMILES notation for (E)-but-2-enedioic acid;2-pyridin-2-ylpyridine?
The canonical SMILES for (E)-but-2-enedioic acid;2-pyridin-2-ylpyridine is O=C(O)/C=C/C(=O)O.c1ccc(-c2ccccn2)nc1.
What is the InChIKey of (E)-but-2-enedioic acid;2-pyridin-2-ylpyridine?
The InChIKey is TVTTWXBWMIEWPW-WLHGVMLRSA-N. The full InChI is InChI=1S/C10H8N2.C4H4O4/c1-3-7-11-9(5-1)10-6-2-4-8-12-10;5-3(6)1-2-4(7)8/h1-8H;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;2-pyridin-2-ylpyridine?
(E)-but-2-enedioic acid;2-pyridin-2-ylpyridine has a molecular weight of 272.26 g/mol, XLogP of 1.86, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;2-pyridin-2-ylpyridine is sourced from PubChem (CID 139063802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).