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

C9H10N2O3 — CID 106548409

IUPAC(E)-4-(4-methyl-6-oxopyridazin-1-yl)but-2-enoic acid
SMILESCc1cnn(C/C=C/C(=O)O)c(=O)c1
InChIInChI=1S/C9H10N2O3/c1-7-5-8(12)11(10-6-7)4-2-3-9(13)14/h2-3,5-6H,4H2,1H3,(H,13,14)/b3-2+
InChIKeyCWTJCEKQCASWJK-NSCUHMNNSA-N
MW194.19 g/mol
LogP0.19
Rot. Bonds3

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

(E)-4-(4-methyl-6-oxopyridazin-1-yl)but-2-enoic acid (PubChem CID 106548409) has the molecular formula C9H10N2O3 and a molecular weight of 194.19 g/mol. Its IUPAC name is (E)-4-(4-methyl-6-oxopyridazin-1-yl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(4-methyl-6-oxopyridazin-1-yl)but-2-enoic acid
PubChem CID106548409
Molecular FormulaC9H10N2O3
Molecular Weight194.19 g/mol
Exact Mass194.07
IUPAC Name(E)-4-(4-methyl-6-oxopyridazin-1-yl)but-2-enoic acid
SMILESCc1cnn(C/C=C/C(=O)O)c(=O)c1
InChIInChI=1S/C9H10N2O3/c1-7-5-8(12)11(10-6-7)4-2-3-9(13)14/h2-3,5-6H,4H2,1H3,(H,13,14)/b3-2+
InChIKeyCWTJCEKQCASWJK-NSCUHMNNSA-N
XLogP0.19
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 50.19
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 (E)-4-(4-methyl-6-oxopyridazin-1-yl)but-2-enoic acid?
The IUPAC name of (E)-4-(4-methyl-6-oxopyridazin-1-yl)but-2-enoic acid (CID 106548409) is (E)-4-(4-methyl-6-oxopyridazin-1-yl)but-2-enoic acid.
What is the SMILES notation for (E)-4-(4-methyl-6-oxopyridazin-1-yl)but-2-enoic acid?
The canonical SMILES for (E)-4-(4-methyl-6-oxopyridazin-1-yl)but-2-enoic acid is Cc1cnn(C/C=C/C(=O)O)c(=O)c1.
What is the InChIKey of (E)-4-(4-methyl-6-oxopyridazin-1-yl)but-2-enoic acid?
The InChIKey is CWTJCEKQCASWJK-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H10N2O3/c1-7-5-8(12)11(10-6-7)4-2-3-9(13)14/h2-3,5-6H,4H2,1H3,(H,13,14)/b3-2+.
What are the key properties of (E)-4-(4-methyl-6-oxopyridazin-1-yl)but-2-enoic acid?
(E)-4-(4-methyl-6-oxopyridazin-1-yl)but-2-enoic acid has a molecular weight of 194.19 g/mol, XLogP of 0.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-methyl-6-oxopyridazin-1-yl)but-2-enoic acid is sourced from PubChem (CID 106548409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).