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

C16H16N2O3 — CID 82421129

IUPAC(E)-3-[1-(4-ethylphenyl)-6-methyl-4-oxopyridazin-3-yl]prop-2-enoic acid
SMILESCCc1ccc(-n2nc(/C=C/C(=O)O)c(=O)cc2C)cc1
InChIInChI=1S/C16H16N2O3/c1-3-12-4-6-13(7-5-12)18-11(2)10-15(19)14(17-18)8-9-16(20)21/h4-10H,3H2,1-2H3,(H,20,21)/b9-8+
InChIKeyBRHCSVBJZXKBIM-CMDGGOBGSA-N
MW284.32 g/mol
LogP2.20
Rot. Bonds4

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

(E)-3-[1-(4-ethylphenyl)-6-methyl-4-oxopyridazin-3-yl]prop-2-enoic acid (PubChem CID 82421129) has the molecular formula C16H16N2O3 and a molecular weight of 284.32 g/mol. Its IUPAC name is (E)-3-[1-(4-ethylphenyl)-6-methyl-4-oxopyridazin-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[1-(4-ethylphenyl)-6-methyl-4-oxopyridazin-3-yl]prop-2-enoic acid
PubChem CID82421129
Molecular FormulaC16H16N2O3
Molecular Weight284.32 g/mol
Exact Mass284.12
IUPAC Name(E)-3-[1-(4-ethylphenyl)-6-methyl-4-oxopyridazin-3-yl]prop-2-enoic acid
SMILESCCc1ccc(-n2nc(/C=C/C(=O)O)c(=O)cc2C)cc1
InChIInChI=1S/C16H16N2O3/c1-3-12-4-6-13(7-5-12)18-11(2)10-15(19)14(17-18)8-9-16(20)21/h4-10H,3H2,1-2H3,(H,20,21)/b9-8+
InChIKeyBRHCSVBJZXKBIM-CMDGGOBGSA-N
XLogP2.20
TPSA72.19 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 ≤ 52.20
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-(3,5-dimethylphenyl)-6-methyl-4-oxopyridazin-3-yl]prop-2-enoic acid
CID 82421292
(E)-3-[1-(2,4-dimethylphenyl)-6-methyl-4-oxopyridazin-3-yl]prop-2-enoic acid
CID 82419247
6-methyl-4-oxo-1-(4-propylphenyl)pyridazine-3-carboxylic acid
CID 43154901
N-(4-ethylphenyl)-6-methyl-4-oxo-1-phenylpyridazine-3-carboxamide
CID 9078101
1-(4-chlorophenyl)-N-(4-ethylphenyl)-6-methyl-4-oxopyridazine-3-carboxamide
CID 9077968
(E)-3-[4-hydroxy-6-oxo-1-(4-propan-2-ylphenyl)pyridazin-3-yl]prop-2-enoic acid
CID 82421391
(E)-3-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]prop-2-enoic acid
CID 109375502
5-amino-1-(4-ethylphenyl)pyrazole-3-carboxylic acid
CID 82115800
4-ethyl-1-(4-ethylphenyl)-5-oxo-1,2,4-triazole-3-carboxylic acid
CID 82485002
N-benzyl-N,6-dimethyl-4-oxo-1-phenylpyridazine-3-carboxamide
CID 27666115
3-(2,5-diethylphenyl)prop-2-enoic acid
CID 73455983
2-[6-methyl-4-oxo-1-(4-propan-2-ylphenyl)pyridazin-3-yl]acetic acid
CID 82421430

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-(4-ethylphenyl)-6-methyl-4-oxopyridazin-3-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[1-(4-ethylphenyl)-6-methyl-4-oxopyridazin-3-yl]prop-2-enoic acid (CID 82421129) is (E)-3-[1-(4-ethylphenyl)-6-methyl-4-oxopyridazin-3-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[1-(4-ethylphenyl)-6-methyl-4-oxopyridazin-3-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[1-(4-ethylphenyl)-6-methyl-4-oxopyridazin-3-yl]prop-2-enoic acid is CCc1ccc(-n2nc(/C=C/C(=O)O)c(=O)cc2C)cc1.
What is the InChIKey of (E)-3-[1-(4-ethylphenyl)-6-methyl-4-oxopyridazin-3-yl]prop-2-enoic acid?
The InChIKey is BRHCSVBJZXKBIM-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H16N2O3/c1-3-12-4-6-13(7-5-12)18-11(2)10-15(19)14(17-18)8-9-16(20)21/h4-10H,3H2,1-2H3,(H,20,21)/b9-8+.
What are the key properties of (E)-3-[1-(4-ethylphenyl)-6-methyl-4-oxopyridazin-3-yl]prop-2-enoic acid?
(E)-3-[1-(4-ethylphenyl)-6-methyl-4-oxopyridazin-3-yl]prop-2-enoic acid has a molecular weight of 284.32 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-(4-ethylphenyl)-6-methyl-4-oxopyridazin-3-yl]prop-2-enoic acid is sourced from PubChem (CID 82421129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).