(E)-4-oxo-4-(pyridin-4-ylmethylamino)but-2-enoic acid

C10H10N2O3 — CID 695587

IUPAC(E)-4-oxo-4-(pyridin-4-ylmethylamino)but-2-enoic acid
SMILESO=C(O)/C=C/C(=O)NCc1ccncc1
InChIInChI=1S/C10H10N2O3/c13-9(1-2-10(14)15)12-7-8-3-5-11-6-4-8/h1-6H,7H2,(H,12,13)(H,14,15)/b2-1+
InChIKeyHMJYNRJQALRSFU-OWOJBTEDSA-N
MW206.20 g/mol
LogP0.34
Rot. Bonds4

About (E)-4-oxo-4-(pyridin-4-ylmethylamino)but-2-enoic acid

(E)-4-oxo-4-(pyridin-4-ylmethylamino)but-2-enoic acid (PubChem CID 695587) has the molecular formula C10H10N2O3 and a molecular weight of 206.20 g/mol. Its IUPAC name is (E)-4-oxo-4-(pyridin-4-ylmethylamino)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-oxo-4-(pyridin-4-ylmethylamino)but-2-enoic acid
PubChem CID695587
Molecular FormulaC10H10N2O3
Molecular Weight206.20 g/mol
Exact Mass206.07
IUPAC Name(E)-4-oxo-4-(pyridin-4-ylmethylamino)but-2-enoic acid
SMILESO=C(O)/C=C/C(=O)NCc1ccncc1
InChIInChI=1S/C10H10N2O3/c13-9(1-2-10(14)15)12-7-8-3-5-11-6-4-8/h1-6H,7H2,(H,12,13)(H,14,15)/b2-1+
InChIKeyHMJYNRJQALRSFU-OWOJBTEDSA-N
XLogP0.34
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.20
LogP ≤ 50.34
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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Frequently Asked Questions

What is the IUPAC name of (E)-4-oxo-4-(pyridin-4-ylmethylamino)but-2-enoic acid?
The IUPAC name of (E)-4-oxo-4-(pyridin-4-ylmethylamino)but-2-enoic acid (CID 695587) is (E)-4-oxo-4-(pyridin-4-ylmethylamino)but-2-enoic acid.
What is the SMILES notation for (E)-4-oxo-4-(pyridin-4-ylmethylamino)but-2-enoic acid?
The canonical SMILES for (E)-4-oxo-4-(pyridin-4-ylmethylamino)but-2-enoic acid is O=C(O)/C=C/C(=O)NCc1ccncc1.
What is the InChIKey of (E)-4-oxo-4-(pyridin-4-ylmethylamino)but-2-enoic acid?
The InChIKey is HMJYNRJQALRSFU-OWOJBTEDSA-N. The full InChI is InChI=1S/C10H10N2O3/c13-9(1-2-10(14)15)12-7-8-3-5-11-6-4-8/h1-6H,7H2,(H,12,13)(H,14,15)/b2-1+.
What are the key properties of (E)-4-oxo-4-(pyridin-4-ylmethylamino)but-2-enoic acid?
(E)-4-oxo-4-(pyridin-4-ylmethylamino)but-2-enoic acid has a molecular weight of 206.20 g/mol, XLogP of 0.34, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-oxo-4-(pyridin-4-ylmethylamino)but-2-enoic acid is sourced from PubChem (CID 695587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).