dimethyl 2-[(1-methyl-6-oxo-3-phenylpyridazin-4-yl)methylidene]propanedioate

C17H16N2O5 — CID 24749813

IUPACdimethyl 2-[(1-methyl-6-oxo-3-phenylpyridazin-4-yl)methylidene]propanedioate
SMILESCOC(=O)C(=Cc1cc(=O)n(C)nc1-c1ccccc1)C(=O)OC
InChIInChI=1S/C17H16N2O5/c1-19-14(20)10-12(9-13(16(21)23-2)17(22)24-3)15(18-19)11-7-5-4-6-8-11/h4-10H,1-3H3
InChIKeyILBHEDWDPWZPDA-UHFFFAOYSA-N
MW328.32 g/mol
LogP1.18
Rot. Bonds4

About dimethyl 2-[(1-methyl-6-oxo-3-phenylpyridazin-4-yl)methylidene]propanedioate

dimethyl 2-[(1-methyl-6-oxo-3-phenylpyridazin-4-yl)methylidene]propanedioate (PubChem CID 24749813) has the molecular formula C17H16N2O5 and a molecular weight of 328.32 g/mol. Its IUPAC name is dimethyl 2-[(1-methyl-6-oxo-3-phenylpyridazin-4-yl)methylidene]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(1-methyl-6-oxo-3-phenylpyridazin-4-yl)methylidene]propanedioate
PubChem CID24749813
Molecular FormulaC17H16N2O5
Molecular Weight328.32 g/mol
Exact Mass328.11
IUPAC Namedimethyl 2-[(1-methyl-6-oxo-3-phenylpyridazin-4-yl)methylidene]propanedioate
SMILESCOC(=O)C(=Cc1cc(=O)n(C)nc1-c1ccccc1)C(=O)OC
InChIInChI=1S/C17H16N2O5/c1-19-14(20)10-12(9-13(16(21)23-2)17(22)24-3)15(18-19)11-7-5-4-6-8-11/h4-10H,1-3H3
InChIKeyILBHEDWDPWZPDA-UHFFFAOYSA-N
XLogP1.18
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(1-methyl-6-oxo-3-phenylpyridazin-4-yl)methylidene]propanedioate?
The IUPAC name of dimethyl 2-[(1-methyl-6-oxo-3-phenylpyridazin-4-yl)methylidene]propanedioate (CID 24749813) is dimethyl 2-[(1-methyl-6-oxo-3-phenylpyridazin-4-yl)methylidene]propanedioate.
What is the SMILES notation for dimethyl 2-[(1-methyl-6-oxo-3-phenylpyridazin-4-yl)methylidene]propanedioate?
The canonical SMILES for dimethyl 2-[(1-methyl-6-oxo-3-phenylpyridazin-4-yl)methylidene]propanedioate is COC(=O)C(=Cc1cc(=O)n(C)nc1-c1ccccc1)C(=O)OC.
What is the InChIKey of dimethyl 2-[(1-methyl-6-oxo-3-phenylpyridazin-4-yl)methylidene]propanedioate?
The InChIKey is ILBHEDWDPWZPDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O5/c1-19-14(20)10-12(9-13(16(21)23-2)17(22)24-3)15(18-19)11-7-5-4-6-8-11/h4-10H,1-3H3.
What are the key properties of dimethyl 2-[(1-methyl-6-oxo-3-phenylpyridazin-4-yl)methylidene]propanedioate?
dimethyl 2-[(1-methyl-6-oxo-3-phenylpyridazin-4-yl)methylidene]propanedioate has a molecular weight of 328.32 g/mol, XLogP of 1.18, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(1-methyl-6-oxo-3-phenylpyridazin-4-yl)methylidene]propanedioate is sourced from PubChem (CID 24749813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).