(E)-3-pyridin-3-ylpent-2-enedioic acid

C10H9NO4 — CID 67454116

IUPAC(E)-3-pyridin-3-ylpent-2-enedioic acid
SMILESO=C(O)/C=C(\CC(=O)O)c1cccnc1
InChIInChI=1S/C10H9NO4/c12-9(13)4-8(5-10(14)15)7-2-1-3-11-6-7/h1-4,6H,5H2,(H,12,13)(H,14,15)/b8-4+
InChIKeyIAGXKOIBFZTHCK-XBXARRHUSA-N
MW207.19 g/mol
LogP1.02
Rot. Bonds4

About (E)-3-pyridin-3-ylpent-2-enedioic acid

(E)-3-pyridin-3-ylpent-2-enedioic acid (PubChem CID 67454116) has the molecular formula C10H9NO4 and a molecular weight of 207.19 g/mol. Its IUPAC name is (E)-3-pyridin-3-ylpent-2-enedioic acid.

Molecular Properties

Compound Name(E)-3-pyridin-3-ylpent-2-enedioic acid
PubChem CID67454116
Molecular FormulaC10H9NO4
Molecular Weight207.19 g/mol
Exact Mass207.05
IUPAC Name(E)-3-pyridin-3-ylpent-2-enedioic acid
SMILESO=C(O)/C=C(\CC(=O)O)c1cccnc1
InChIInChI=1S/C10H9NO4/c12-9(13)4-8(5-10(14)15)7-2-1-3-11-6-7/h1-4,6H,5H2,(H,12,13)(H,14,15)/b8-4+
InChIKeyIAGXKOIBFZTHCK-XBXARRHUSA-N
XLogP1.02
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.19
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-pyridin-3-ylpent-2-enedioic acid
CID 67454114
1,3-diphenyl-5-pyridin-3-ylpent-2-ene-1,5-dione
CID 4267792
2-aminoacetic acid;bis(pyridine-3-carboxylic acid)
CID 146402763
4-oxo-4-pyridin-3-ylbut-2-enoic acid
CID 53427422
(Z)-4-oxo-4-pyridin-3-ylbut-2-enoic acid
CID 167311390
nickel;pyridine-3-carboxylic acid
CID 174049937
CID 157283677
CID 157283677
1-phenyl-2-pyridin-3-ylethane-1,2-dione
CID 10987556
(Z)-4-[4-(1-methylpyrazol-4-yl)phenyl]-3-pyridin-3-ylbut-2-enoic acid
CID 110447021
propanedioic acid;pyridin-3-ol
CID 73057441
butanedioic acid;pyridine-3-carboxamide
CID 159465776
CID 172748531
CID 172748531

Frequently Asked Questions

What is the IUPAC name of (E)-3-pyridin-3-ylpent-2-enedioic acid?
The IUPAC name of (E)-3-pyridin-3-ylpent-2-enedioic acid (CID 67454116) is (E)-3-pyridin-3-ylpent-2-enedioic acid.
What is the SMILES notation for (E)-3-pyridin-3-ylpent-2-enedioic acid?
The canonical SMILES for (E)-3-pyridin-3-ylpent-2-enedioic acid is O=C(O)/C=C(\CC(=O)O)c1cccnc1.
What is the InChIKey of (E)-3-pyridin-3-ylpent-2-enedioic acid?
The InChIKey is IAGXKOIBFZTHCK-XBXARRHUSA-N. The full InChI is InChI=1S/C10H9NO4/c12-9(13)4-8(5-10(14)15)7-2-1-3-11-6-7/h1-4,6H,5H2,(H,12,13)(H,14,15)/b8-4+.
What are the key properties of (E)-3-pyridin-3-ylpent-2-enedioic acid?
(E)-3-pyridin-3-ylpent-2-enedioic acid has a molecular weight of 207.19 g/mol, XLogP of 1.02, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-pyridin-3-ylpent-2-enedioic acid is sourced from PubChem (CID 67454116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).