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

C8H8N2O3 — CID 62848893

IUPAC(E)-4-(6-oxopyridazin-1-yl)but-2-enoic acid
SMILESO=C(O)/C=C/Cn1ncccc1=O
InChIInChI=1S/C8H8N2O3/c11-7-3-1-5-9-10(7)6-2-4-8(12)13/h1-5H,6H2,(H,12,13)/b4-2+
InChIKeyOLLKWJUACNVDQW-DUXPYHPUSA-N
MW180.16 g/mol
LogP-0.12
Rot. Bonds3

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

(E)-4-(6-oxopyridazin-1-yl)but-2-enoic acid (PubChem CID 62848893) has the molecular formula C8H8N2O3 and a molecular weight of 180.16 g/mol. Its IUPAC name is (E)-4-(6-oxopyridazin-1-yl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(6-oxopyridazin-1-yl)but-2-enoic acid
PubChem CID62848893
Molecular FormulaC8H8N2O3
Molecular Weight180.16 g/mol
Exact Mass180.05
IUPAC Name(E)-4-(6-oxopyridazin-1-yl)but-2-enoic acid
SMILESO=C(O)/C=C/Cn1ncccc1=O
InChIInChI=1S/C8H8N2O3/c11-7-3-1-5-9-10(7)6-2-4-8(12)13/h1-5H,6H2,(H,12,13)/b4-2+
InChIKeyOLLKWJUACNVDQW-DUXPYHPUSA-N
XLogP-0.12
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.16
LogP ≤ 5-0.12
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

2-(6-Oxo-1,6-dihydropyridazin-1-yl)acetic acid
CID 1415536
3-Oxo-2,3-dihydropyridazine-2-propanoic acid
CID 62850301
2-Ethylpyridazin-3-one;2,2,2-trifluoroacetic acid
CID 160105808
(E)-4-(3-methyl-6-oxopyridazin-1-yl)but-2-enoic acid
CID 62923037
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
4-(3-Methyl-6-oxopyridazin-1-yl)but-2-enoic acid
CID 76977927
2-Methyl-4-(6-oxopyridazin-1-yl)but-2-enoic acid
CID 77076172
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 (E)-4-(6-oxopyridazin-1-yl)but-2-enoic acid?
The IUPAC name of (E)-4-(6-oxopyridazin-1-yl)but-2-enoic acid (CID 62848893) is (E)-4-(6-oxopyridazin-1-yl)but-2-enoic acid.
What is the SMILES notation for (E)-4-(6-oxopyridazin-1-yl)but-2-enoic acid?
The canonical SMILES for (E)-4-(6-oxopyridazin-1-yl)but-2-enoic acid is O=C(O)/C=C/Cn1ncccc1=O.
What is the InChIKey of (E)-4-(6-oxopyridazin-1-yl)but-2-enoic acid?
The InChIKey is OLLKWJUACNVDQW-DUXPYHPUSA-N. The full InChI is InChI=1S/C8H8N2O3/c11-7-3-1-5-9-10(7)6-2-4-8(12)13/h1-5H,6H2,(H,12,13)/b4-2+.
What are the key properties of (E)-4-(6-oxopyridazin-1-yl)but-2-enoic acid?
(E)-4-(6-oxopyridazin-1-yl)but-2-enoic acid has a molecular weight of 180.16 g/mol, XLogP of -0.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(6-oxopyridazin-1-yl)but-2-enoic acid is sourced from PubChem (CID 62848893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).