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

C16H16N2O3 — CID 24750170

IUPACethyl (E)-2-methyl-3-(6-oxo-3-phenyl-1H-pyridazin-4-yl)prop-2-enoate
SMILESCCOC(=O)/C(C)=C/c1cc(=O)[nH]nc1-c1ccccc1
InChIInChI=1S/C16H16N2O3/c1-3-21-16(20)11(2)9-13-10-14(19)17-18-15(13)12-7-5-4-6-8-12/h4-10H,3H2,1-2H3,(H,17,19)/b11-9+
InChIKeyQBSSZBURAWUDAR-PKNBQFBNSA-N
MW284.32 g/mol
LogP2.40
Rot. Bonds4

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

ethyl (E)-2-methyl-3-(6-oxo-3-phenyl-1H-pyridazin-4-yl)prop-2-enoate (PubChem CID 24750170) has the molecular formula C16H16N2O3 and a molecular weight of 284.32 g/mol. Its IUPAC name is ethyl (E)-2-methyl-3-(6-oxo-3-phenyl-1H-pyridazin-4-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-methyl-3-(6-oxo-3-phenyl-1H-pyridazin-4-yl)prop-2-enoate
PubChem CID24750170
Molecular FormulaC16H16N2O3
Molecular Weight284.32 g/mol
Exact Mass284.12
IUPAC Nameethyl (E)-2-methyl-3-(6-oxo-3-phenyl-1H-pyridazin-4-yl)prop-2-enoate
SMILESCCOC(=O)/C(C)=C/c1cc(=O)[nH]nc1-c1ccccc1
InChIInChI=1S/C16H16N2O3/c1-3-21-16(20)11(2)9-13-10-14(19)17-18-15(13)12-7-5-4-6-8-12/h4-10H,3H2,1-2H3,(H,17,19)/b11-9+
InChIKeyQBSSZBURAWUDAR-PKNBQFBNSA-N
XLogP2.40
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 52.40
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 ethyl (E)-2-methyl-3-(6-oxo-3-phenyl-1H-pyridazin-4-yl)prop-2-enoate?
The IUPAC name of ethyl (E)-2-methyl-3-(6-oxo-3-phenyl-1H-pyridazin-4-yl)prop-2-enoate (CID 24750170) is ethyl (E)-2-methyl-3-(6-oxo-3-phenyl-1H-pyridazin-4-yl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-methyl-3-(6-oxo-3-phenyl-1H-pyridazin-4-yl)prop-2-enoate?
The canonical SMILES for ethyl (E)-2-methyl-3-(6-oxo-3-phenyl-1H-pyridazin-4-yl)prop-2-enoate is CCOC(=O)/C(C)=C/c1cc(=O)[nH]nc1-c1ccccc1.
What is the InChIKey of ethyl (E)-2-methyl-3-(6-oxo-3-phenyl-1H-pyridazin-4-yl)prop-2-enoate?
The InChIKey is QBSSZBURAWUDAR-PKNBQFBNSA-N. The full InChI is InChI=1S/C16H16N2O3/c1-3-21-16(20)11(2)9-13-10-14(19)17-18-15(13)12-7-5-4-6-8-12/h4-10H,3H2,1-2H3,(H,17,19)/b11-9+.
What are the key properties of ethyl (E)-2-methyl-3-(6-oxo-3-phenyl-1H-pyridazin-4-yl)prop-2-enoate?
ethyl (E)-2-methyl-3-(6-oxo-3-phenyl-1H-pyridazin-4-yl)prop-2-enoate has a molecular weight of 284.32 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-methyl-3-(6-oxo-3-phenyl-1H-pyridazin-4-yl)prop-2-enoate is sourced from PubChem (CID 24750170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).