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

C8H8Br2N2O — CID 114386407

IUPAC4,5-dibromo-2-[(E)-but-2-enyl]pyridazin-3-one
SMILESC/C=C/Cn1ncc(Br)c(Br)c1=O
InChIInChI=1S/C8H8Br2N2O/c1-2-3-4-12-8(13)7(10)6(9)5-11-12/h2-3,5H,4H2,1H3/b3-2+
InChIKeyXFUMJTYDVJEZBC-NSCUHMNNSA-N
MW307.97 g/mol
LogP2.34
Rot. Bonds2

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

4,5-dibromo-2-[(E)-but-2-enyl]pyridazin-3-one (PubChem CID 114386407) has the molecular formula C8H8Br2N2O and a molecular weight of 307.97 g/mol. Its IUPAC name is 4,5-dibromo-2-[(E)-but-2-enyl]pyridazin-3-one.

Molecular Properties

Compound Name4,5-dibromo-2-[(E)-but-2-enyl]pyridazin-3-one
PubChem CID114386407
Molecular FormulaC8H8Br2N2O
Molecular Weight307.97 g/mol
Exact Mass305.90
IUPAC Name4,5-dibromo-2-[(E)-but-2-enyl]pyridazin-3-one
SMILESC/C=C/Cn1ncc(Br)c(Br)c1=O
InChIInChI=1S/C8H8Br2N2O/c1-2-3-4-12-8(13)7(10)6(9)5-11-12/h2-3,5H,4H2,1H3/b3-2+
InChIKeyXFUMJTYDVJEZBC-NSCUHMNNSA-N
XLogP2.34
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.97
LogP ≤ 52.34
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-dibromo-2-methyl-
CID 203012
3(2H)-Pyridazinone, 4,5-dibromo-2-ethyl-
CID 10660506
4,5-Dibromo-2-propylpyridazin-3-one
CID 10756312
2-i-propyl-4,5-dibromo-3(2H)pyridazinone
CID 10827742
5-bromo-2-methylpyridazin-3(2H)-one
CID 12910143
4,5-Dibromo-2-pentylpyridazin-3-one
CID 69189705
4-Bromo-2-ethylpyridazin-3(2H)-one
CID 117274256
2-Allyl-4-bromo-5-methoxypyridazin-3(2H)-one
CID 10538307
2-Allyl-4,5-dibromopyridazin-3(2H)-one
CID 10541785
4,5-Dibromo-2-butylpyridazin-3-one
CID 10828722
4,5-Dibromo-2-(2-methylpropyl)pyridazin-3-one
CID 43403809
4,5-Dibromo-2-pentan-3-ylpyridazin-3-one
CID 61271498

Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-2-[(E)-but-2-enyl]pyridazin-3-one?
The IUPAC name of 4,5-dibromo-2-[(E)-but-2-enyl]pyridazin-3-one (CID 114386407) is 4,5-dibromo-2-[(E)-but-2-enyl]pyridazin-3-one.
What is the SMILES notation for 4,5-dibromo-2-[(E)-but-2-enyl]pyridazin-3-one?
The canonical SMILES for 4,5-dibromo-2-[(E)-but-2-enyl]pyridazin-3-one is C/C=C/Cn1ncc(Br)c(Br)c1=O.
What is the InChIKey of 4,5-dibromo-2-[(E)-but-2-enyl]pyridazin-3-one?
The InChIKey is XFUMJTYDVJEZBC-NSCUHMNNSA-N. The full InChI is InChI=1S/C8H8Br2N2O/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 4,5-dibromo-2-[(E)-but-2-enyl]pyridazin-3-one?
4,5-dibromo-2-[(E)-but-2-enyl]pyridazin-3-one has a molecular weight of 307.97 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-2-[(E)-but-2-enyl]pyridazin-3-one is sourced from PubChem (CID 114386407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).