4,5-dichloro-2-pent-3-ynylpyridazin-3-one

C9H8Cl2N2O — CID 104743595

IUPAC4,5-dichloro-2-pent-3-ynylpyridazin-3-one
SMILESCC#CCCn1ncc(Cl)c(Cl)c1=O
InChIInChI=1S/C9H8Cl2N2O/c1-2-3-4-5-13-9(14)8(11)7(10)6-12-13/h6H,4-5H2,1H3
InChIKeyRKSJFBZYBGBYRY-UHFFFAOYSA-N
MW231.08 g/mol
LogP1.96
Rot. Bonds2

About 4,5-dichloro-2-pent-3-ynylpyridazin-3-one

4,5-dichloro-2-pent-3-ynylpyridazin-3-one (PubChem CID 104743595) has the molecular formula C9H8Cl2N2O and a molecular weight of 231.08 g/mol. Its IUPAC name is 4,5-dichloro-2-pent-3-ynylpyridazin-3-one.

Molecular Properties

Compound Name4,5-dichloro-2-pent-3-ynylpyridazin-3-one
PubChem CID104743595
Molecular FormulaC9H8Cl2N2O
Molecular Weight231.08 g/mol
Exact Mass230.00
IUPAC Name4,5-dichloro-2-pent-3-ynylpyridazin-3-one
SMILESCC#CCCn1ncc(Cl)c(Cl)c1=O
InChIInChI=1S/C9H8Cl2N2O/c1-2-3-4-5-13-9(14)8(11)7(10)6-12-13/h6H,4-5H2,1H3
InChIKeyRKSJFBZYBGBYRY-UHFFFAOYSA-N
XLogP1.96
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.08
LogP ≤ 51.96
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

3(2H)-Pyridazinone, 4,5-dichloro-2-methyl-
CID 120462
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
4,5-Dichloro-2-(3-oxobutyl)-3(2H)-pyridazinone
CID 365844
3(2H)-Pyridazinone, 4,5-dichloro-2-propyl-
CID 10655922
4,5-dichloro-2-[2-(diethylamino)ethyl]-3(2H)-pyridazinone
CID 120474
4,5-Dichloro-2-[3-(dimethylamino)propyl]pyridazin-3-one
CID 209862
4,5-Dichloro-2-(3-fluoropropyl)pyridazin-3-one
CID 115705791
2-(4,5-dichloro-6-oxo-1(6H)-pyridazinyl)-N,N,N-triethylethanaminium
CID 1040543
4,5-Dichloro-2-isopropylpyridazin-3(2H)-one
CID 12351830
2-Butyl-4,5-dichloropyridazin-3(2H)-one
CID 12351831

Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-2-pent-3-ynylpyridazin-3-one?
The IUPAC name of 4,5-dichloro-2-pent-3-ynylpyridazin-3-one (CID 104743595) is 4,5-dichloro-2-pent-3-ynylpyridazin-3-one.
What is the SMILES notation for 4,5-dichloro-2-pent-3-ynylpyridazin-3-one?
The canonical SMILES for 4,5-dichloro-2-pent-3-ynylpyridazin-3-one is CC#CCCn1ncc(Cl)c(Cl)c1=O.
What is the InChIKey of 4,5-dichloro-2-pent-3-ynylpyridazin-3-one?
The InChIKey is RKSJFBZYBGBYRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Cl2N2O/c1-2-3-4-5-13-9(14)8(11)7(10)6-12-13/h6H,4-5H2,1H3.
What are the key properties of 4,5-dichloro-2-pent-3-ynylpyridazin-3-one?
4,5-dichloro-2-pent-3-ynylpyridazin-3-one has a molecular weight of 231.08 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-2-pent-3-ynylpyridazin-3-one is sourced from PubChem (CID 104743595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).