(E)-but-2-enedioic acid;pyridin-3-ylmethyl pyridine-3-carboxylate

C16H14N2O6 — CID 53249666

IUPAC(E)-but-2-enedioic acid;pyridin-3-ylmethyl pyridine-3-carboxylate
SMILESO=C(O)/C=C/C(=O)O.O=C(OCc1cccnc1)c1cccnc1
InChIInChI=1S/C12H10N2O2.C4H4O4/c15-12(11-4-2-6-14-8-11)16-9-10-3-1-5-13-7-10;5-3(6)1-2-4(7)8/h1-8H,9H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyIWWXYFKUBKURQF-WLHGVMLRSA-N
MW330.30 g/mol
LogP1.55
Rot. Bonds5

About (E)-but-2-enedioic acid;pyridin-3-ylmethyl pyridine-3-carboxylate

(E)-but-2-enedioic acid;pyridin-3-ylmethyl pyridine-3-carboxylate (PubChem CID 53249666) has the molecular formula C16H14N2O6 and a molecular weight of 330.30 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;pyridin-3-ylmethyl pyridine-3-carboxylate.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;pyridin-3-ylmethyl pyridine-3-carboxylate
PubChem CID53249666
Molecular FormulaC16H14N2O6
Molecular Weight330.30 g/mol
Exact Mass330.09
IUPAC Name(E)-but-2-enedioic acid;pyridin-3-ylmethyl pyridine-3-carboxylate
SMILESO=C(O)/C=C/C(=O)O.O=C(OCc1cccnc1)c1cccnc1
InChIInChI=1S/C12H10N2O2.C4H4O4/c15-12(11-4-2-6-14-8-11)16-9-10-3-1-5-13-7-10;5-3(6)1-2-4(7)8/h1-8H,9H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyIWWXYFKUBKURQF-WLHGVMLRSA-N
XLogP1.55
TPSA126.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.30
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-(pyridine-3-carbonyloxymethyl)phenyl]methyl pyridine-3-carboxylate
CID 9413213
(4-phenylphenyl)methyl pyridine-3-carboxylate
CID 9414004
pyridin-3-ylmethyl 3-aminobenzoate
CID 61321631
benzyl pyridine-3-carboxylate;2-hydroxybenzoic acid
CID 162157539
(3-chlorophenyl)methyl pyridine-3-carboxylate
CID 3463930
benzyl pyridine-3-carboxylate;ethyl 4-aminobenzoate
CID 174833774
[4-(2-oxo-2-phenacyloxyethyl)phenyl]methyl pyridine-3-carboxylate
CID 141114966
pyridin-3-ylmethyl 3-(methylcarbamoyl)benzoate
CID 75482196
(Z)-4-oxo-4-pyridin-3-ylbut-2-enoic acid
CID 167311390
4-oxo-4-pyridin-3-ylbut-2-enoic acid
CID 53427422
CID 51031907
CID 51031907
2-oxoethyl pyridine-3-carboxylate
CID 54542225

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;pyridin-3-ylmethyl pyridine-3-carboxylate?
The IUPAC name of (E)-but-2-enedioic acid;pyridin-3-ylmethyl pyridine-3-carboxylate (CID 53249666) is (E)-but-2-enedioic acid;pyridin-3-ylmethyl pyridine-3-carboxylate.
What is the SMILES notation for (E)-but-2-enedioic acid;pyridin-3-ylmethyl pyridine-3-carboxylate?
The canonical SMILES for (E)-but-2-enedioic acid;pyridin-3-ylmethyl pyridine-3-carboxylate is O=C(O)/C=C/C(=O)O.O=C(OCc1cccnc1)c1cccnc1.
What is the InChIKey of (E)-but-2-enedioic acid;pyridin-3-ylmethyl pyridine-3-carboxylate?
The InChIKey is IWWXYFKUBKURQF-WLHGVMLRSA-N. The full InChI is InChI=1S/C12H10N2O2.C4H4O4/c15-12(11-4-2-6-14-8-11)16-9-10-3-1-5-13-7-10;5-3(6)1-2-4(7)8/h1-8H,9H2;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;pyridin-3-ylmethyl pyridine-3-carboxylate?
(E)-but-2-enedioic acid;pyridin-3-ylmethyl pyridine-3-carboxylate has a molecular weight of 330.30 g/mol, XLogP of 1.55, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;pyridin-3-ylmethyl pyridine-3-carboxylate is sourced from PubChem (CID 53249666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).