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

C10H12N2O3 — CID 76975084

IUPAC3-methyl-4-(3-methyl-6-oxopyridazin-1-yl)but-2-enoic acid
SMILESCC(=CC(=O)O)Cn1nc(C)ccc1=O
InChIInChI=1S/C10H12N2O3/c1-7(5-10(14)15)6-12-9(13)4-3-8(2)11-12/h3-5H,6H2,1-2H3,(H,14,15)
InChIKeyCLPHCBYHSQXHCM-UHFFFAOYSA-N
MW208.22 g/mol
LogP0.58
Rot. Bonds3

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

3-methyl-4-(3-methyl-6-oxopyridazin-1-yl)but-2-enoic acid (PubChem CID 76975084) has the molecular formula C10H12N2O3 and a molecular weight of 208.22 g/mol. Its IUPAC name is 3-methyl-4-(3-methyl-6-oxopyridazin-1-yl)but-2-enoic acid.

Molecular Properties

Compound Name3-methyl-4-(3-methyl-6-oxopyridazin-1-yl)but-2-enoic acid
PubChem CID76975084
Molecular FormulaC10H12N2O3
Molecular Weight208.22 g/mol
Exact Mass208.08
IUPAC Name3-methyl-4-(3-methyl-6-oxopyridazin-1-yl)but-2-enoic acid
SMILESCC(=CC(=O)O)Cn1nc(C)ccc1=O
InChIInChI=1S/C10H12N2O3/c1-7(5-10(14)15)6-12-9(13)4-3-8(2)11-12/h3-5H,6H2,1-2H3,(H,14,15)
InChIKeyCLPHCBYHSQXHCM-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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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(3-methyl-6-oxopyridazin-1-yl)but-2-enoic acid?
The IUPAC name of 3-methyl-4-(3-methyl-6-oxopyridazin-1-yl)but-2-enoic acid (CID 76975084) is 3-methyl-4-(3-methyl-6-oxopyridazin-1-yl)but-2-enoic acid.
What is the SMILES notation for 3-methyl-4-(3-methyl-6-oxopyridazin-1-yl)but-2-enoic acid?
The canonical SMILES for 3-methyl-4-(3-methyl-6-oxopyridazin-1-yl)but-2-enoic acid is CC(=CC(=O)O)Cn1nc(C)ccc1=O.
What is the InChIKey of 3-methyl-4-(3-methyl-6-oxopyridazin-1-yl)but-2-enoic acid?
The InChIKey is CLPHCBYHSQXHCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O3/c1-7(5-10(14)15)6-12-9(13)4-3-8(2)11-12/h3-5H,6H2,1-2H3,(H,14,15).
What are the key properties of 3-methyl-4-(3-methyl-6-oxopyridazin-1-yl)but-2-enoic acid?
3-methyl-4-(3-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-(3-methyl-6-oxopyridazin-1-yl)but-2-enoic acid is sourced from PubChem (CID 76975084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).