4,5-dibromo-2-prop-2-ynylpyridazin-3-one

C7H4Br2N2O — CID 104840224

IUPAC4,5-dibromo-2-prop-2-ynylpyridazin-3-one
SMILESC#CCn1ncc(Br)c(Br)c1=O
InChIInChI=1S/C7H4Br2N2O/c1-2-3-11-7(12)6(9)5(8)4-10-11/h1,4H,3H2
InChIKeyWIKWVDXDVXPMFK-UHFFFAOYSA-N
MW291.93 g/mol
LogP1.40
Rot. Bonds1

About 4,5-dibromo-2-prop-2-ynylpyridazin-3-one

4,5-dibromo-2-prop-2-ynylpyridazin-3-one (PubChem CID 104840224) has the molecular formula C7H4Br2N2O and a molecular weight of 291.93 g/mol. Its IUPAC name is 4,5-dibromo-2-prop-2-ynylpyridazin-3-one.

Molecular Properties

Compound Name4,5-dibromo-2-prop-2-ynylpyridazin-3-one
PubChem CID104840224
Molecular FormulaC7H4Br2N2O
Molecular Weight291.93 g/mol
Exact Mass289.87
IUPAC Name4,5-dibromo-2-prop-2-ynylpyridazin-3-one
SMILESC#CCn1ncc(Br)c(Br)c1=O
InChIInChI=1S/C7H4Br2N2O/c1-2-3-11-7(12)6(9)5(8)4-10-11/h1,4H,3H2
InChIKeyWIKWVDXDVXPMFK-UHFFFAOYSA-N
XLogP1.40
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.93
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,5-dibromo-2-ethylpyridazin-3-one
CID 10660506
4-bromo-5-(2,2-dimethylpropylamino)-2-prop-2-ynylpyridazin-3-one
CID 114434785
4-bromo-5-(2-cyclopropylpropan-2-ylamino)-2-prop-2-ynylpyridazin-3-one
CID 114111348
4-bromo-5-(2-chloroprop-2-enylamino)-2-prop-2-ynylpyridazin-3-one
CID 114441934
4-bromo-5-(pentan-2-ylamino)-2-prop-2-ynylpyridazin-3-one
CID 114431978
4-bromo-5-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-prop-2-ynylpyridazin-3-one
CID 114440890
4-bromo-5-[(3-methyl-2-propan-2-ylbutyl)amino]-2-prop-2-ynylpyridazin-3-one
CID 102914193
4,5-dibromo-2-prop-2-enylpyridazin-3-one
CID 10541785
4-bromo-5-[(3-bromothiophen-2-yl)methylamino]-2-prop-2-ynylpyridazin-3-one
CID 114440356
4-bromo-5-[1-(dimethylamino)propan-2-ylamino]-2-prop-2-ynylpyridazin-3-one
CID 114440975
4-bromo-5-[(1-methylpyrazol-4-yl)amino]-2-prop-2-ynylpyridazin-3-one
CID 114433458
4,5-dibromo-2-butylpyridazin-3-one
CID 10828722

Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-2-prop-2-ynylpyridazin-3-one?
The IUPAC name of 4,5-dibromo-2-prop-2-ynylpyridazin-3-one (CID 104840224) is 4,5-dibromo-2-prop-2-ynylpyridazin-3-one.
What is the SMILES notation for 4,5-dibromo-2-prop-2-ynylpyridazin-3-one?
The canonical SMILES for 4,5-dibromo-2-prop-2-ynylpyridazin-3-one is C#CCn1ncc(Br)c(Br)c1=O.
What is the InChIKey of 4,5-dibromo-2-prop-2-ynylpyridazin-3-one?
The InChIKey is WIKWVDXDVXPMFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4Br2N2O/c1-2-3-11-7(12)6(9)5(8)4-10-11/h1,4H,3H2.
What are the key properties of 4,5-dibromo-2-prop-2-ynylpyridazin-3-one?
4,5-dibromo-2-prop-2-ynylpyridazin-3-one has a molecular weight of 291.93 g/mol, XLogP of 1.40, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-2-prop-2-ynylpyridazin-3-one is sourced from PubChem (CID 104840224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).