3-methyl-4-(4-methyl-6-oxopyridazin-1-yl)but-2-enoic acid

C10H12N2O3 — CID 106548376

IUPAC3-methyl-4-(4-methyl-6-oxopyridazin-1-yl)but-2-enoic acid
SMILESCC(=CC(=O)O)Cn1ncc(C)cc1=O
InChIInChI=1S/C10H12N2O3/c1-7-3-9(13)12(11-5-7)6-8(2)4-10(14)15/h3-5H,6H2,1-2H3,(H,14,15)
InChIKeyLDGITPOEALYKJN-UHFFFAOYSA-N
MW208.22 g/mol
LogP0.58
Rot. Bonds3

About 3-methyl-4-(4-methyl-6-oxopyridazin-1-yl)but-2-enoic acid

3-methyl-4-(4-methyl-6-oxopyridazin-1-yl)but-2-enoic acid (PubChem CID 106548376) has the molecular formula C10H12N2O3 and a molecular weight of 208.22 g/mol. Its IUPAC name is 3-methyl-4-(4-methyl-6-oxopyridazin-1-yl)but-2-enoic acid.

Molecular Properties

Compound Name3-methyl-4-(4-methyl-6-oxopyridazin-1-yl)but-2-enoic acid
PubChem CID106548376
Molecular FormulaC10H12N2O3
Molecular Weight208.22 g/mol
Exact Mass208.08
IUPAC Name3-methyl-4-(4-methyl-6-oxopyridazin-1-yl)but-2-enoic acid
SMILESCC(=CC(=O)O)Cn1ncc(C)cc1=O
InChIInChI=1S/C10H12N2O3/c1-7-3-9(13)12(11-5-7)6-8(2)4-10(14)15/h3-5H,6H2,1-2H3,(H,14,15)
InChIKeyLDGITPOEALYKJN-UHFFFAOYSA-N
XLogP0.58
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.22
LogP ≤ 50.58
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

1-Methyl-6-oxo-1,6-dihydropyridazine-4-carboxylic acid
CID 66617048
2-(4-Methyl-6-oxo-1,6-dihydropyridazin-1-yl)acetic acid
CID 66939440
Methyl 1-ethyl-6-oxopyridazine-4-carboxylate
CID 155228048
(E)-4-(6-oxopyridazin-1-yl)but-2-enoic acid
CID 62848893
2-[(6-Oxopyridazin-1-yl)methyl]prop-2-enoic acid
CID 64116288
4-(6-Oxopyridazin-1-yl)but-2-enoic acid
CID 76950739
3-Methyl-4-(6-oxopyridazin-1-yl)but-2-enoic acid
CID 76975077
2-Methyl-4-(6-oxopyridazin-1-yl)but-2-enoic acid
CID 77076172
3-(4-Methyl-6-oxopyridazin-1-yl)propanoic acid
CID 84103792
1-Ethyl-6-oxopyridazine-4-carboxylic acid
CID 84652941
6-Oxo-1-propylpyridazine-4-carboxylic acid
CID 84658338
6-Oxo-1-propan-2-ylpyridazine-4-carboxylic acid
CID 84658339

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(4-methyl-6-oxopyridazin-1-yl)but-2-enoic acid?
The IUPAC name of 3-methyl-4-(4-methyl-6-oxopyridazin-1-yl)but-2-enoic acid (CID 106548376) is 3-methyl-4-(4-methyl-6-oxopyridazin-1-yl)but-2-enoic acid.
What is the SMILES notation for 3-methyl-4-(4-methyl-6-oxopyridazin-1-yl)but-2-enoic acid?
The canonical SMILES for 3-methyl-4-(4-methyl-6-oxopyridazin-1-yl)but-2-enoic acid is CC(=CC(=O)O)Cn1ncc(C)cc1=O.
What is the InChIKey of 3-methyl-4-(4-methyl-6-oxopyridazin-1-yl)but-2-enoic acid?
The InChIKey is LDGITPOEALYKJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O3/c1-7-3-9(13)12(11-5-7)6-8(2)4-10(14)15/h3-5H,6H2,1-2H3,(H,14,15).
What are the key properties of 3-methyl-4-(4-methyl-6-oxopyridazin-1-yl)but-2-enoic acid?
3-methyl-4-(4-methyl-6-oxopyridazin-1-yl)but-2-enoic acid has a molecular weight of 208.22 g/mol, XLogP of 0.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(4-methyl-6-oxopyridazin-1-yl)but-2-enoic acid is sourced from PubChem (CID 106548376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).