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

C9H10N2O4 — CID 105061529

IUPAC(E)-4-(3-methoxy-6-oxopyridazin-1-yl)but-2-enoic acid
SMILESCOc1ccc(=O)n(C/C=C/C(=O)O)n1
InChIInChI=1S/C9H10N2O4/c1-15-7-4-5-8(12)11(10-7)6-2-3-9(13)14/h2-5H,6H2,1H3,(H,13,14)/b3-2+
InChIKeyBLNVQRTWEFWWPE-NSCUHMNNSA-N
MW210.19 g/mol
LogP-0.11
Rot. Bonds4

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

(E)-4-(3-methoxy-6-oxopyridazin-1-yl)but-2-enoic acid (PubChem CID 105061529) has the molecular formula C9H10N2O4 and a molecular weight of 210.19 g/mol. Its IUPAC name is (E)-4-(3-methoxy-6-oxopyridazin-1-yl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(3-methoxy-6-oxopyridazin-1-yl)but-2-enoic acid
PubChem CID105061529
Molecular FormulaC9H10N2O4
Molecular Weight210.19 g/mol
Exact Mass210.06
IUPAC Name(E)-4-(3-methoxy-6-oxopyridazin-1-yl)but-2-enoic acid
SMILESCOc1ccc(=O)n(C/C=C/C(=O)O)n1
InChIInChI=1S/C9H10N2O4/c1-15-7-4-5-8(12)11(10-7)6-2-3-9(13)14/h2-5H,6H2,1H3,(H,13,14)/b3-2+
InChIKeyBLNVQRTWEFWWPE-NSCUHMNNSA-N
XLogP-0.11
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.19
LogP ≤ 5-0.11
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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Frequently Asked Questions

What is the IUPAC name of (E)-4-(3-methoxy-6-oxopyridazin-1-yl)but-2-enoic acid?
The IUPAC name of (E)-4-(3-methoxy-6-oxopyridazin-1-yl)but-2-enoic acid (CID 105061529) is (E)-4-(3-methoxy-6-oxopyridazin-1-yl)but-2-enoic acid.
What is the SMILES notation for (E)-4-(3-methoxy-6-oxopyridazin-1-yl)but-2-enoic acid?
The canonical SMILES for (E)-4-(3-methoxy-6-oxopyridazin-1-yl)but-2-enoic acid is COc1ccc(=O)n(C/C=C/C(=O)O)n1.
What is the InChIKey of (E)-4-(3-methoxy-6-oxopyridazin-1-yl)but-2-enoic acid?
The InChIKey is BLNVQRTWEFWWPE-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H10N2O4/c1-15-7-4-5-8(12)11(10-7)6-2-3-9(13)14/h2-5H,6H2,1H3,(H,13,14)/b3-2+.
What are the key properties of (E)-4-(3-methoxy-6-oxopyridazin-1-yl)but-2-enoic acid?
(E)-4-(3-methoxy-6-oxopyridazin-1-yl)but-2-enoic acid has a molecular weight of 210.19 g/mol, XLogP of -0.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3-methoxy-6-oxopyridazin-1-yl)but-2-enoic acid is sourced from PubChem (CID 105061529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).