(E)-3-[1-(3,5-dimethylphenyl)-6-methyl-4-oxopyridazin-3-yl]prop-2-enoic acid

C16H16N2O3 — CID 82421292

IUPAC(E)-3-[1-(3,5-dimethylphenyl)-6-methyl-4-oxopyridazin-3-yl]prop-2-enoic acid
SMILESCc1cc(C)cc(-n2nc(/C=C/C(=O)O)c(=O)cc2C)c1
InChIInChI=1S/C16H16N2O3/c1-10-6-11(2)8-13(7-10)18-12(3)9-15(19)14(17-18)4-5-16(20)21/h4-9H,1-3H3,(H,20,21)/b5-4+
InChIKeySTUPEFJTCWUYIH-SNAWJCMRSA-N
MW284.31 g/mol
LogP2.26
Rot. Bonds3

About (E)-3-[1-(3,5-dimethylphenyl)-6-methyl-4-oxopyridazin-3-yl]prop-2-enoic acid

(E)-3-[1-(3,5-dimethylphenyl)-6-methyl-4-oxopyridazin-3-yl]prop-2-enoic acid (PubChem CID 82421292) has the molecular formula C16H16N2O3 and a molecular weight of 284.31 g/mol. Its IUPAC name is (E)-3-[1-(3,5-dimethylphenyl)-6-methyl-4-oxopyridazin-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[1-(3,5-dimethylphenyl)-6-methyl-4-oxopyridazin-3-yl]prop-2-enoic acid
PubChem CID82421292
Molecular FormulaC16H16N2O3
Molecular Weight284.31 g/mol
Exact Mass284.12
IUPAC Name(E)-3-[1-(3,5-dimethylphenyl)-6-methyl-4-oxopyridazin-3-yl]prop-2-enoic acid
SMILESCc1cc(C)cc(-n2nc(/C=C/C(=O)O)c(=O)cc2C)c1
InChIInChI=1S/C16H16N2O3/c1-10-6-11(2)8-13(7-10)18-12(3)9-15(19)14(17-18)4-5-16(20)21/h4-9H,1-3H3,(H,20,21)/b5-4+
InChIKeySTUPEFJTCWUYIH-SNAWJCMRSA-N
XLogP2.26
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 52.26
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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Related Compounds

(E)-3-[1-(2,4-dimethylphenyl)-6-methyl-4-oxopyridazin-3-yl]prop-2-enoic acid
CID 82419247
(E)-3-[1-(4-ethylphenyl)-6-methyl-4-oxopyridazin-3-yl]prop-2-enoic acid
CID 82421129
1-(3,5-dimethylphenyl)-3,5-dimethylpyrazole
CID 39240351
(E)-3-[4-hydroxy-6-oxo-1-(4-propan-2-ylphenyl)pyridazin-3-yl]prop-2-enoic acid
CID 82421391
3-[(cyclopropylamino)methyl]-1-(3,5-dimethylphenyl)-6-methylpyridazin-4-one
CID 82421276
(E)-3-[5-methyl-1-(2,4,6-trimethylphenyl)pyrazol-4-yl]prop-2-enoic acid
CID 82528422
1-(3-chlorophenyl)-6-methyl-4-oxopyridazine-3-carbaldehyde
CID 82419687
5-methyl-1-(3-methylphenyl)pyrazole-3-carboxylic acid
CID 22831928
6-acetyl-2-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-dione
CID 1479359
3-(2,6-dihydroxy-4-methylphenyl)prop-2-enoic acid
CID 74315797
(E)-2-[[1-(3,5-dimethylphenyl)-5-methylpyrazole-3-carbonyl]amino]hex-4-enoic acid
CID 120693244
3-[1-(3,5-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 43542554

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-(3,5-dimethylphenyl)-6-methyl-4-oxopyridazin-3-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[1-(3,5-dimethylphenyl)-6-methyl-4-oxopyridazin-3-yl]prop-2-enoic acid (CID 82421292) is (E)-3-[1-(3,5-dimethylphenyl)-6-methyl-4-oxopyridazin-3-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[1-(3,5-dimethylphenyl)-6-methyl-4-oxopyridazin-3-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[1-(3,5-dimethylphenyl)-6-methyl-4-oxopyridazin-3-yl]prop-2-enoic acid is Cc1cc(C)cc(-n2nc(/C=C/C(=O)O)c(=O)cc2C)c1.
What is the InChIKey of (E)-3-[1-(3,5-dimethylphenyl)-6-methyl-4-oxopyridazin-3-yl]prop-2-enoic acid?
The InChIKey is STUPEFJTCWUYIH-SNAWJCMRSA-N. The full InChI is InChI=1S/C16H16N2O3/c1-10-6-11(2)8-13(7-10)18-12(3)9-15(19)14(17-18)4-5-16(20)21/h4-9H,1-3H3,(H,20,21)/b5-4+.
What are the key properties of (E)-3-[1-(3,5-dimethylphenyl)-6-methyl-4-oxopyridazin-3-yl]prop-2-enoic acid?
(E)-3-[1-(3,5-dimethylphenyl)-6-methyl-4-oxopyridazin-3-yl]prop-2-enoic acid has a molecular weight of 284.31 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-(3,5-dimethylphenyl)-6-methyl-4-oxopyridazin-3-yl]prop-2-enoic acid is sourced from PubChem (CID 82421292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).