(E)-3-(6-oxo-3-phenyl-1H-pyridazin-4-yl)prop-2-enoic acid

C13H10N2O3 — CID 24750172

IUPAC(E)-3-(6-oxo-3-phenyl-1H-pyridazin-4-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(=O)[nH]nc1-c1ccccc1
InChIInChI=1S/C13H10N2O3/c16-11-8-10(6-7-12(17)18)13(15-14-11)9-4-2-1-3-5-9/h1-8H,(H,14,16)(H,17,18)/b7-6+
InChIKeyJRINJUNYOIXSAG-VOTSOKGWSA-N
MW242.23 g/mol
LogP1.53
Rot. Bonds3

About (E)-3-(6-oxo-3-phenyl-1H-pyridazin-4-yl)prop-2-enoic acid

(E)-3-(6-oxo-3-phenyl-1H-pyridazin-4-yl)prop-2-enoic acid (PubChem CID 24750172) has the molecular formula C13H10N2O3 and a molecular weight of 242.23 g/mol. Its IUPAC name is (E)-3-(6-oxo-3-phenyl-1H-pyridazin-4-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(6-oxo-3-phenyl-1H-pyridazin-4-yl)prop-2-enoic acid
PubChem CID24750172
Molecular FormulaC13H10N2O3
Molecular Weight242.23 g/mol
Exact Mass242.07
IUPAC Name(E)-3-(6-oxo-3-phenyl-1H-pyridazin-4-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(=O)[nH]nc1-c1ccccc1
InChIInChI=1S/C13H10N2O3/c16-11-8-10(6-7-12(17)18)13(15-14-11)9-4-2-1-3-5-9/h1-8H,(H,14,16)(H,17,18)/b7-6+
InChIKeyJRINJUNYOIXSAG-VOTSOKGWSA-N
XLogP1.53
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 51.53
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)-3-(6-oxo-3-phenyl-1H-pyridazin-4-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(6-oxo-3-phenyl-1H-pyridazin-4-yl)prop-2-enoic acid (CID 24750172) is (E)-3-(6-oxo-3-phenyl-1H-pyridazin-4-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(6-oxo-3-phenyl-1H-pyridazin-4-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(6-oxo-3-phenyl-1H-pyridazin-4-yl)prop-2-enoic acid is O=C(O)/C=C/c1cc(=O)[nH]nc1-c1ccccc1.
What is the InChIKey of (E)-3-(6-oxo-3-phenyl-1H-pyridazin-4-yl)prop-2-enoic acid?
The InChIKey is JRINJUNYOIXSAG-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H10N2O3/c16-11-8-10(6-7-12(17)18)13(15-14-11)9-4-2-1-3-5-9/h1-8H,(H,14,16)(H,17,18)/b7-6+.
What are the key properties of (E)-3-(6-oxo-3-phenyl-1H-pyridazin-4-yl)prop-2-enoic acid?
(E)-3-(6-oxo-3-phenyl-1H-pyridazin-4-yl)prop-2-enoic acid has a molecular weight of 242.23 g/mol, XLogP of 1.53, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-oxo-3-phenyl-1H-pyridazin-4-yl)prop-2-enoic acid is sourced from PubChem (CID 24750172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).