(Z)-4-(3-methoxy-6-oxopyridazin-1-yl)-2-methylbut-2-enoic acid

C10H12N2O4 — CID 105061565

IUPAC(Z)-4-(3-methoxy-6-oxopyridazin-1-yl)-2-methylbut-2-enoic acid
SMILESCOc1ccc(=O)n(C/C=C(/C)C(=O)O)n1
InChIInChI=1S/C10H12N2O4/c1-7(10(14)15)5-6-12-9(13)4-3-8(11-12)16-2/h3-5H,6H2,1-2H3,(H,14,15)/b7-5-
InChIKeyOBGSXXMQZUBOPK-ALCCZGGFSA-N
MW224.22 g/mol
LogP0.28
Rot. Bonds4

About (Z)-4-(3-methoxy-6-oxopyridazin-1-yl)-2-methylbut-2-enoic acid

(Z)-4-(3-methoxy-6-oxopyridazin-1-yl)-2-methylbut-2-enoic acid (PubChem CID 105061565) has the molecular formula C10H12N2O4 and a molecular weight of 224.22 g/mol. Its IUPAC name is (Z)-4-(3-methoxy-6-oxopyridazin-1-yl)-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-(3-methoxy-6-oxopyridazin-1-yl)-2-methylbut-2-enoic acid
PubChem CID105061565
Molecular FormulaC10H12N2O4
Molecular Weight224.22 g/mol
Exact Mass224.08
IUPAC Name(Z)-4-(3-methoxy-6-oxopyridazin-1-yl)-2-methylbut-2-enoic acid
SMILESCOc1ccc(=O)n(C/C=C(/C)C(=O)O)n1
InChIInChI=1S/C10H12N2O4/c1-7(10(14)15)5-6-12-9(13)4-3-8(11-12)16-2/h3-5H,6H2,1-2H3,(H,14,15)/b7-5-
InChIKeyOBGSXXMQZUBOPK-ALCCZGGFSA-N
XLogP0.28
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3,3,3-Trifluoro-2-[(3-methoxy-6-oxopyridazin-1-yl)methyl]propanoic acid
CID 105061557
Methyl 1-ethyl-6-oxopyridazine-4-carboxylate
CID 155228048
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
Methyl 2-methyl-4-(6-oxopyridazin-1-yl)but-2-enoate
CID 77076173
(E)-4-(3-methoxy-6-oxopyridazin-1-yl)but-2-enoic acid
CID 105061529
ethyl (E)-4-(3-methoxy-6-oxopyridazin-1-yl)but-2-enoate
CID 105061530
4-(3-Methoxy-6-oxopyridazin-1-yl)butanoic acid
CID 105061533
2-(3-Methoxy-6-oxopyridazin-1-yl)propanoic acid
CID 105061535
3-(3-Methoxy-6-oxopyridazin-1-yl)propanoic acid
CID 105061538
(Z)-2-ethyl-4-(3-methoxy-6-oxopyridazin-1-yl)but-2-enoic acid
CID 105061547
(E)-4-(3-methoxy-6-oxopyridazin-1-yl)-3-methylbut-2-enoic acid
CID 105061553

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(3-methoxy-6-oxopyridazin-1-yl)-2-methylbut-2-enoic acid?
The IUPAC name of (Z)-4-(3-methoxy-6-oxopyridazin-1-yl)-2-methylbut-2-enoic acid (CID 105061565) is (Z)-4-(3-methoxy-6-oxopyridazin-1-yl)-2-methylbut-2-enoic acid.
What is the SMILES notation for (Z)-4-(3-methoxy-6-oxopyridazin-1-yl)-2-methylbut-2-enoic acid?
The canonical SMILES for (Z)-4-(3-methoxy-6-oxopyridazin-1-yl)-2-methylbut-2-enoic acid is COc1ccc(=O)n(C/C=C(/C)C(=O)O)n1.
What is the InChIKey of (Z)-4-(3-methoxy-6-oxopyridazin-1-yl)-2-methylbut-2-enoic acid?
The InChIKey is OBGSXXMQZUBOPK-ALCCZGGFSA-N. The full InChI is InChI=1S/C10H12N2O4/c1-7(10(14)15)5-6-12-9(13)4-3-8(11-12)16-2/h3-5H,6H2,1-2H3,(H,14,15)/b7-5-.
What are the key properties of (Z)-4-(3-methoxy-6-oxopyridazin-1-yl)-2-methylbut-2-enoic acid?
(Z)-4-(3-methoxy-6-oxopyridazin-1-yl)-2-methylbut-2-enoic acid has a molecular weight of 224.22 g/mol, XLogP of 0.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(3-methoxy-6-oxopyridazin-1-yl)-2-methylbut-2-enoic acid is sourced from PubChem (CID 105061565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).