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

C9H13N3O — CID 66045388

IUPAC2-[(E)-4-aminobut-2-enyl]-6-methylpyridazin-3-one
SMILESCc1ccc(=O)n(C/C=C/CN)n1
InChIInChI=1S/C9H13N3O/c1-8-4-5-9(13)12(11-8)7-3-2-6-10/h2-5H,6-7,10H2,1H3/b3-2+
InChIKeyMKZZKBNXEDRQEQ-NSCUHMNNSA-N
MW179.22 g/mol
LogP0.07
Rot. Bonds3

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

2-[(E)-4-aminobut-2-enyl]-6-methylpyridazin-3-one (PubChem CID 66045388) has the molecular formula C9H13N3O and a molecular weight of 179.22 g/mol. Its IUPAC name is 2-[(E)-4-aminobut-2-enyl]-6-methylpyridazin-3-one.

Molecular Properties

Compound Name2-[(E)-4-aminobut-2-enyl]-6-methylpyridazin-3-one
PubChem CID66045388
Molecular FormulaC9H13N3O
Molecular Weight179.22 g/mol
Exact Mass179.11
IUPAC Name2-[(E)-4-aminobut-2-enyl]-6-methylpyridazin-3-one
SMILESCc1ccc(=O)n(C/C=C/CN)n1
InChIInChI=1S/C9H13N3O/c1-8-4-5-9(13)12(11-8)7-3-2-6-10/h2-5H,6-7,10H2,1H3/b3-2+
InChIKeyMKZZKBNXEDRQEQ-NSCUHMNNSA-N
XLogP0.07
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-methyl-6-oxopyridazin-1(6H)-yl)propanenitrile
CID 12758417
3-(3-Methyl-6-oxopyridazin-1-yl)propanethioamide
CID 12787576
3-(3-Methyl-6-oxopyridazin-1(6H)-yl)propanamide
CID 12787584
4-(3-Methyl-6-oxopyridazin-1-yl)butanethioamide
CID 12787591
N-isopropyl-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide
CID 42443181
N-[2-(dimethylamino)ethyl]-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide
CID 42443194
2-(2-Fluoroethyl)-6-methylpyridazin-3-one
CID 59803334
3(2H)-Pyridazinone, 6-methyl-2-(2-propenyl)-
CID 12237249
6-oxo-1-propyl-N-(2,2,2-trifluoroethyl)pyridazine-3-carboxamide
CID 45794092
1-methyl-6-oxo-N-(2,2,2-trifluoroethyl)pyridazine-3-carboxamide
CID 51166533
6-Methyl-2-[2-(2,2,2-trifluoroethylamino)ethyl]pyridazin-3-one
CID 62922503
2-(3-Amino-1,1,1-trifluoropropan-2-yl)-6-methylpyridazin-3-one
CID 62923014

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-4-aminobut-2-enyl]-6-methylpyridazin-3-one?
The IUPAC name of 2-[(E)-4-aminobut-2-enyl]-6-methylpyridazin-3-one (CID 66045388) is 2-[(E)-4-aminobut-2-enyl]-6-methylpyridazin-3-one.
What is the SMILES notation for 2-[(E)-4-aminobut-2-enyl]-6-methylpyridazin-3-one?
The canonical SMILES for 2-[(E)-4-aminobut-2-enyl]-6-methylpyridazin-3-one is Cc1ccc(=O)n(C/C=C/CN)n1.
What is the InChIKey of 2-[(E)-4-aminobut-2-enyl]-6-methylpyridazin-3-one?
The InChIKey is MKZZKBNXEDRQEQ-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H13N3O/c1-8-4-5-9(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-methylpyridazin-3-one?
2-[(E)-4-aminobut-2-enyl]-6-methylpyridazin-3-one has a molecular weight of 179.22 g/mol, XLogP of 0.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-4-aminobut-2-enyl]-6-methylpyridazin-3-one is sourced from PubChem (CID 66045388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).