(E)-pent-2-enedioic acid;4-[(E)-2-pyridin-4-ylethenyl]pyridine

C17H16N2O4 — CID 139145943

IUPAC(E)-pent-2-enedioic acid;4-[(E)-2-pyridin-4-ylethenyl]pyridine
SMILESC(=C/c1ccncc1)\c1ccncc1.O=C(O)/C=C/CC(=O)O
InChIInChI=1S/C12H10N2.C5H6O4/c1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;6-4(7)2-1-3-5(8)9/h1-10H;1-2H,3H2,(H,6,7)(H,8,9)/b2*2-1+
InChIKeyLOMSKAUMTPVWEH-MAZDBSFSSA-N
MW312.33 g/mol
LogP2.75
Rot. Bonds5

About (E)-pent-2-enedioic acid;4-[(E)-2-pyridin-4-ylethenyl]pyridine

(E)-pent-2-enedioic acid;4-[(E)-2-pyridin-4-ylethenyl]pyridine (PubChem CID 139145943) has the molecular formula C17H16N2O4 and a molecular weight of 312.33 g/mol. Its IUPAC name is (E)-pent-2-enedioic acid;4-[(E)-2-pyridin-4-ylethenyl]pyridine.

Molecular Properties

Compound Name(E)-pent-2-enedioic acid;4-[(E)-2-pyridin-4-ylethenyl]pyridine
PubChem CID139145943
Molecular FormulaC17H16N2O4
Molecular Weight312.33 g/mol
Exact Mass312.11
IUPAC Name(E)-pent-2-enedioic acid;4-[(E)-2-pyridin-4-ylethenyl]pyridine
SMILESC(=C/c1ccncc1)\c1ccncc1.O=C(O)/C=C/CC(=O)O
InChIInChI=1S/C12H10N2.C5H6O4/c1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;6-4(7)2-1-3-5(8)9/h1-10H;1-2H,3H2,(H,6,7)(H,8,9)/b2*2-1+
InChIKeyLOMSKAUMTPVWEH-MAZDBSFSSA-N
XLogP2.75
TPSA100.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 52.75
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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Frequently Asked Questions

What is the IUPAC name of (E)-pent-2-enedioic acid;4-[(E)-2-pyridin-4-ylethenyl]pyridine?
The IUPAC name of (E)-pent-2-enedioic acid;4-[(E)-2-pyridin-4-ylethenyl]pyridine (CID 139145943) is (E)-pent-2-enedioic acid;4-[(E)-2-pyridin-4-ylethenyl]pyridine.
What is the SMILES notation for (E)-pent-2-enedioic acid;4-[(E)-2-pyridin-4-ylethenyl]pyridine?
The canonical SMILES for (E)-pent-2-enedioic acid;4-[(E)-2-pyridin-4-ylethenyl]pyridine is C(=C/c1ccncc1)\c1ccncc1.O=C(O)/C=C/CC(=O)O.
What is the InChIKey of (E)-pent-2-enedioic acid;4-[(E)-2-pyridin-4-ylethenyl]pyridine?
The InChIKey is LOMSKAUMTPVWEH-MAZDBSFSSA-N. The full InChI is InChI=1S/C12H10N2.C5H6O4/c1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;6-4(7)2-1-3-5(8)9/h1-10H;1-2H,3H2,(H,6,7)(H,8,9)/b2*2-1+.
What are the key properties of (E)-pent-2-enedioic acid;4-[(E)-2-pyridin-4-ylethenyl]pyridine?
(E)-pent-2-enedioic acid;4-[(E)-2-pyridin-4-ylethenyl]pyridine has a molecular weight of 312.33 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-pent-2-enedioic acid;4-[(E)-2-pyridin-4-ylethenyl]pyridine is sourced from PubChem (CID 139145943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).