2-[(E)-4-aminobut-2-enyl]-6-methoxypyridazin-3-one

C9H13N3O2 — CID 105061840

IUPAC2-[(E)-4-aminobut-2-enyl]-6-methoxypyridazin-3-one
SMILESCOc1ccc(=O)n(C/C=C/CN)n1
InChIInChI=1S/C9H13N3O2/c1-14-8-4-5-9(13)12(11-8)7-3-2-6-10/h2-5H,6-7,10H2,1H3/b3-2+
InChIKeyZMTARKRJFMZWFE-NSCUHMNNSA-N
MW195.22 g/mol
LogP-0.23
Rot. Bonds4

About 2-[(E)-4-aminobut-2-enyl]-6-methoxypyridazin-3-one

2-[(E)-4-aminobut-2-enyl]-6-methoxypyridazin-3-one (PubChem CID 105061840) has the molecular formula C9H13N3O2 and a molecular weight of 195.22 g/mol. Its IUPAC name is 2-[(E)-4-aminobut-2-enyl]-6-methoxypyridazin-3-one.

Molecular Properties

Compound Name2-[(E)-4-aminobut-2-enyl]-6-methoxypyridazin-3-one
PubChem CID105061840
Molecular FormulaC9H13N3O2
Molecular Weight195.22 g/mol
Exact Mass195.10
IUPAC Name2-[(E)-4-aminobut-2-enyl]-6-methoxypyridazin-3-one
SMILESCOc1ccc(=O)n(C/C=C/CN)n1
InChIInChI=1S/C9H13N3O2/c1-14-8-4-5-9(13)12(11-8)7-3-2-6-10/h2-5H,6-7,10H2,1H3/b3-2+
InChIKeyZMTARKRJFMZWFE-NSCUHMNNSA-N
XLogP-0.23
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 5-0.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-4-aminobut-2-enyl]-6-methoxypyridazin-3-one?
The IUPAC name of 2-[(E)-4-aminobut-2-enyl]-6-methoxypyridazin-3-one (CID 105061840) is 2-[(E)-4-aminobut-2-enyl]-6-methoxypyridazin-3-one.
What is the SMILES notation for 2-[(E)-4-aminobut-2-enyl]-6-methoxypyridazin-3-one?
The canonical SMILES for 2-[(E)-4-aminobut-2-enyl]-6-methoxypyridazin-3-one is COc1ccc(=O)n(C/C=C/CN)n1.
What is the InChIKey of 2-[(E)-4-aminobut-2-enyl]-6-methoxypyridazin-3-one?
The InChIKey is ZMTARKRJFMZWFE-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H13N3O2/c1-14-8-4-5-9(13)12(11-8)7-3-2-6-10/h2-5H,6-7,10H2,1H3/b3-2+.
What are the key properties of 2-[(E)-4-aminobut-2-enyl]-6-methoxypyridazin-3-one?
2-[(E)-4-aminobut-2-enyl]-6-methoxypyridazin-3-one has a molecular weight of 195.22 g/mol, XLogP of -0.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-4-aminobut-2-enyl]-6-methoxypyridazin-3-one is sourced from PubChem (CID 105061840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).