(E)-3-[2-(pyridazin-3-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid

C13H10N4O3 — CID 107526082

IUPAC(E)-3-[2-(pyridazin-3-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccnc1C(=O)Nc1cccnn1
InChIInChI=1S/C13H10N4O3/c18-11(19)6-5-9-3-1-7-14-12(9)13(20)16-10-4-2-8-15-17-10/h1-8H,(H,18,19)(H,16,17,20)/b6-5+
InChIKeyANMYDSTYCMLJKW-AATRIKPKSA-N
MW270.25 g/mol
LogP1.22
Rot. Bonds4

About (E)-3-[2-(pyridazin-3-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid

(E)-3-[2-(pyridazin-3-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid (PubChem CID 107526082) has the molecular formula C13H10N4O3 and a molecular weight of 270.25 g/mol. Its IUPAC name is (E)-3-[2-(pyridazin-3-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(pyridazin-3-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
PubChem CID107526082
Molecular FormulaC13H10N4O3
Molecular Weight270.25 g/mol
Exact Mass270.08
IUPAC Name(E)-3-[2-(pyridazin-3-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccnc1C(=O)Nc1cccnn1
InChIInChI=1S/C13H10N4O3/c18-11(19)6-5-9-3-1-7-14-12(9)13(20)16-10-4-2-8-15-17-10/h1-8H,(H,18,19)(H,16,17,20)/b6-5+
InChIKeyANMYDSTYCMLJKW-AATRIKPKSA-N
XLogP1.22
TPSA105.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-3-[2-(pyridazin-3-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(pyridazin-3-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid (CID 107526082) is (E)-3-[2-(pyridazin-3-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(pyridazin-3-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(pyridazin-3-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid is O=C(O)/C=C/c1cccnc1C(=O)Nc1cccnn1.
What is the InChIKey of (E)-3-[2-(pyridazin-3-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid?
The InChIKey is ANMYDSTYCMLJKW-AATRIKPKSA-N. The full InChI is InChI=1S/C13H10N4O3/c18-11(19)6-5-9-3-1-7-14-12(9)13(20)16-10-4-2-8-15-17-10/h1-8H,(H,18,19)(H,16,17,20)/b6-5+.
What are the key properties of (E)-3-[2-(pyridazin-3-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid?
(E)-3-[2-(pyridazin-3-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid has a molecular weight of 270.25 g/mol, XLogP of 1.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(pyridazin-3-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 107526082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).