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

C15H14N2O3 — CID 24750171

IUPACmethyl (E)-2-methyl-3-(6-oxo-3-phenyl-1H-pyridazin-4-yl)prop-2-enoate
SMILESCOC(=O)/C(C)=C/c1cc(=O)[nH]nc1-c1ccccc1
InChIInChI=1S/C15H14N2O3/c1-10(15(19)20-2)8-12-9-13(18)16-17-14(12)11-6-4-3-5-7-11/h3-9H,1-2H3,(H,16,18)/b10-8+
InChIKeyBOCSHIYVMULHOR-CSKARUKUSA-N
MW270.29 g/mol
LogP2.01
Rot. Bonds3

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

methyl (E)-2-methyl-3-(6-oxo-3-phenyl-1H-pyridazin-4-yl)prop-2-enoate (PubChem CID 24750171) has the molecular formula C15H14N2O3 and a molecular weight of 270.29 g/mol. Its IUPAC name is methyl (E)-2-methyl-3-(6-oxo-3-phenyl-1H-pyridazin-4-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-methyl-3-(6-oxo-3-phenyl-1H-pyridazin-4-yl)prop-2-enoate
PubChem CID24750171
Molecular FormulaC15H14N2O3
Molecular Weight270.29 g/mol
Exact Mass270.10
IUPAC Namemethyl (E)-2-methyl-3-(6-oxo-3-phenyl-1H-pyridazin-4-yl)prop-2-enoate
SMILESCOC(=O)/C(C)=C/c1cc(=O)[nH]nc1-c1ccccc1
InChIInChI=1S/C15H14N2O3/c1-10(15(19)20-2)8-12-9-13(18)16-17-14(12)11-6-4-3-5-7-11/h3-9H,1-2H3,(H,16,18)/b10-8+
InChIKeyBOCSHIYVMULHOR-CSKARUKUSA-N
XLogP2.01
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 52.01
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)-2-methyl-3-(6-oxo-3-phenyl-1H-pyridazin-4-yl)prop-2-enoate?
The IUPAC name of methyl (E)-2-methyl-3-(6-oxo-3-phenyl-1H-pyridazin-4-yl)prop-2-enoate (CID 24750171) is methyl (E)-2-methyl-3-(6-oxo-3-phenyl-1H-pyridazin-4-yl)prop-2-enoate.
What is the SMILES notation for methyl (E)-2-methyl-3-(6-oxo-3-phenyl-1H-pyridazin-4-yl)prop-2-enoate?
The canonical SMILES for methyl (E)-2-methyl-3-(6-oxo-3-phenyl-1H-pyridazin-4-yl)prop-2-enoate is COC(=O)/C(C)=C/c1cc(=O)[nH]nc1-c1ccccc1.
What is the InChIKey of methyl (E)-2-methyl-3-(6-oxo-3-phenyl-1H-pyridazin-4-yl)prop-2-enoate?
The InChIKey is BOCSHIYVMULHOR-CSKARUKUSA-N. The full InChI is InChI=1S/C15H14N2O3/c1-10(15(19)20-2)8-12-9-13(18)16-17-14(12)11-6-4-3-5-7-11/h3-9H,1-2H3,(H,16,18)/b10-8+.
What are the key properties of methyl (E)-2-methyl-3-(6-oxo-3-phenyl-1H-pyridazin-4-yl)prop-2-enoate?
methyl (E)-2-methyl-3-(6-oxo-3-phenyl-1H-pyridazin-4-yl)prop-2-enoate has a molecular weight of 270.29 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-methyl-3-(6-oxo-3-phenyl-1H-pyridazin-4-yl)prop-2-enoate is sourced from PubChem (CID 24750171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).