2-[(E)-but-2-enyl]-4,5-dichloropyridazin-3-one

C8H8Cl2N2O — CID 114386487

IUPAC2-[(E)-but-2-enyl]-4,5-dichloropyridazin-3-one
SMILESC/C=C/Cn1ncc(Cl)c(Cl)c1=O
InChIInChI=1S/C8H8Cl2N2O/c1-2-3-4-12-8(13)7(10)6(9)5-11-12/h2-3,5H,4H2,1H3/b3-2+
InChIKeyAEPKVWFSSLNFJE-NSCUHMNNSA-N
MW219.07 g/mol
LogP2.13
Rot. Bonds2

About 2-[(E)-but-2-enyl]-4,5-dichloropyridazin-3-one

2-[(E)-but-2-enyl]-4,5-dichloropyridazin-3-one (PubChem CID 114386487) has the molecular formula C8H8Cl2N2O and a molecular weight of 219.07 g/mol. Its IUPAC name is 2-[(E)-but-2-enyl]-4,5-dichloropyridazin-3-one.

Molecular Properties

Compound Name2-[(E)-but-2-enyl]-4,5-dichloropyridazin-3-one
PubChem CID114386487
Molecular FormulaC8H8Cl2N2O
Molecular Weight219.07 g/mol
Exact Mass218.00
IUPAC Name2-[(E)-but-2-enyl]-4,5-dichloropyridazin-3-one
SMILESC/C=C/Cn1ncc(Cl)c(Cl)c1=O
InChIInChI=1S/C8H8Cl2N2O/c1-2-3-4-12-8(13)7(10)6(9)5-11-12/h2-3,5H,4H2,1H3/b3-2+
InChIKeyAEPKVWFSSLNFJE-NSCUHMNNSA-N
XLogP2.13
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.07
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3(2H)-Pyridazinone, 4,5-dichloro-2-methyl-
CID 120462
2-allyl-4-chloro-5-methoxy-3(2H)-pyridazinone
CID 2223577
4,5-dichloro-2-ethyl-3(2H)-pyridazinone
CID 676426
3(2H)-Pyridazinone, 4,5-dichloro-2-(2-(diethylamino)ethyl)-, monohydrochloride
CID 120473
3(2H)-Pyridazinone, 4,5-dichloro-2-(3-(dimethylamino)propyl)-, monohydrochloride
CID 209861
3(2H)-Pyridazinone, 4,5-dichloro-2-propyl-
CID 10655922
4,5-dichloro-2-[2-(diethylamino)ethyl]-3(2H)-pyridazinone
CID 120474
5-Chloro-2-methylpyridazin-3(2H)-one
CID 12910144
4,5-Dichloro-2-[3-(dimethylamino)propyl]pyridazin-3-one
CID 209862
2-(4,5-dichloro-6-oxo-1(6H)-pyridazinyl)-N,N,N-triethylethanaminium
CID 1040543
2-Allyl-4,5-dichloropyridazin-3(2H)-one
CID 10774590
4,5-Dichloro-2-isopropylpyridazin-3(2H)-one
CID 12351830

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-but-2-enyl]-4,5-dichloropyridazin-3-one?
The IUPAC name of 2-[(E)-but-2-enyl]-4,5-dichloropyridazin-3-one (CID 114386487) is 2-[(E)-but-2-enyl]-4,5-dichloropyridazin-3-one.
What is the SMILES notation for 2-[(E)-but-2-enyl]-4,5-dichloropyridazin-3-one?
The canonical SMILES for 2-[(E)-but-2-enyl]-4,5-dichloropyridazin-3-one is C/C=C/Cn1ncc(Cl)c(Cl)c1=O.
What is the InChIKey of 2-[(E)-but-2-enyl]-4,5-dichloropyridazin-3-one?
The InChIKey is AEPKVWFSSLNFJE-NSCUHMNNSA-N. The full InChI is InChI=1S/C8H8Cl2N2O/c1-2-3-4-12-8(13)7(10)6(9)5-11-12/h2-3,5H,4H2,1H3/b3-2+.
What are the key properties of 2-[(E)-but-2-enyl]-4,5-dichloropyridazin-3-one?
2-[(E)-but-2-enyl]-4,5-dichloropyridazin-3-one has a molecular weight of 219.07 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-but-2-enyl]-4,5-dichloropyridazin-3-one is sourced from PubChem (CID 114386487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).