methyl (E)-3-(6-oxo-3-phenyl-1H-pyridazin-4-yl)prop-2-enoate

C14H12N2O3 — CID 24772272

IUPACmethyl (E)-3-(6-oxo-3-phenyl-1H-pyridazin-4-yl)prop-2-enoate
SMILESCOC(=O)/C=C/c1cc(=O)[nH]nc1-c1ccccc1
InChIInChI=1S/C14H12N2O3/c1-19-13(18)8-7-11-9-12(17)15-16-14(11)10-5-3-2-4-6-10/h2-9H,1H3,(H,15,17)/b8-7+
InChIKeyILFPKOPEGSNDKP-BQYQJAHWSA-N
MW256.26 g/mol
LogP1.62
Rot. Bonds3

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

methyl (E)-3-(6-oxo-3-phenyl-1H-pyridazin-4-yl)prop-2-enoate (PubChem CID 24772272) has the molecular formula C14H12N2O3 and a molecular weight of 256.26 g/mol. Its IUPAC name is methyl (E)-3-(6-oxo-3-phenyl-1H-pyridazin-4-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(6-oxo-3-phenyl-1H-pyridazin-4-yl)prop-2-enoate
PubChem CID24772272
Molecular FormulaC14H12N2O3
Molecular Weight256.26 g/mol
Exact Mass256.08
IUPAC Namemethyl (E)-3-(6-oxo-3-phenyl-1H-pyridazin-4-yl)prop-2-enoate
SMILESCOC(=O)/C=C/c1cc(=O)[nH]nc1-c1ccccc1
InChIInChI=1S/C14H12N2O3/c1-19-13(18)8-7-11-9-12(17)15-16-14(11)10-5-3-2-4-6-10/h2-9H,1H3,(H,15,17)/b8-7+
InChIKeyILFPKOPEGSNDKP-BQYQJAHWSA-N
XLogP1.62
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 51.62
H-Bond Donors ≤ 51
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 methyl (E)-3-(6-oxo-3-phenyl-1H-pyridazin-4-yl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(6-oxo-3-phenyl-1H-pyridazin-4-yl)prop-2-enoate (CID 24772272) is methyl (E)-3-(6-oxo-3-phenyl-1H-pyridazin-4-yl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(6-oxo-3-phenyl-1H-pyridazin-4-yl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(6-oxo-3-phenyl-1H-pyridazin-4-yl)prop-2-enoate is COC(=O)/C=C/c1cc(=O)[nH]nc1-c1ccccc1.
What is the InChIKey of methyl (E)-3-(6-oxo-3-phenyl-1H-pyridazin-4-yl)prop-2-enoate?
The InChIKey is ILFPKOPEGSNDKP-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H12N2O3/c1-19-13(18)8-7-11-9-12(17)15-16-14(11)10-5-3-2-4-6-10/h2-9H,1H3,(H,15,17)/b8-7+.
What are the key properties of methyl (E)-3-(6-oxo-3-phenyl-1H-pyridazin-4-yl)prop-2-enoate?
methyl (E)-3-(6-oxo-3-phenyl-1H-pyridazin-4-yl)prop-2-enoate has a molecular weight of 256.26 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(6-oxo-3-phenyl-1H-pyridazin-4-yl)prop-2-enoate is sourced from PubChem (CID 24772272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).