4,5-dichloro-2-hept-6-enylpyridazin-3-one

C11H14Cl2N2O — CID 107009996

IUPAC4,5-dichloro-2-hept-6-enylpyridazin-3-one
SMILESC=CCCCCCn1ncc(Cl)c(Cl)c1=O
InChIInChI=1S/C11H14Cl2N2O/c1-2-3-4-5-6-7-15-11(16)10(13)9(12)8-14-15/h2,8H,1,3-7H2
InChIKeyMVIGWIIBJRNJHS-UHFFFAOYSA-N
MW261.15 g/mol
LogP3.30
Rot. Bonds6

About 4,5-dichloro-2-hept-6-enylpyridazin-3-one

4,5-dichloro-2-hept-6-enylpyridazin-3-one (PubChem CID 107009996) has the molecular formula C11H14Cl2N2O and a molecular weight of 261.15 g/mol. Its IUPAC name is 4,5-dichloro-2-hept-6-enylpyridazin-3-one.

Molecular Properties

Compound Name4,5-dichloro-2-hept-6-enylpyridazin-3-one
PubChem CID107009996
Molecular FormulaC11H14Cl2N2O
Molecular Weight261.15 g/mol
Exact Mass260.05
IUPAC Name4,5-dichloro-2-hept-6-enylpyridazin-3-one
SMILESC=CCCCCCn1ncc(Cl)c(Cl)c1=O
InChIInChI=1S/C11H14Cl2N2O/c1-2-3-4-5-6-7-15-11(16)10(13)9(12)8-14-15/h2,8H,1,3-7H2
InChIKeyMVIGWIIBJRNJHS-UHFFFAOYSA-N
XLogP3.30
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.15
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,5-dichloro-2-[(2E)-2-ethenylpenta-2,4-dienyl]pyridazin-3-one
CID 145299025
4,5-dichloro-2-pentyl-3(2H)-pyridazinone
CID 13270697
4,5-Dichloro-2-hexylpyridazin-3-one
CID 13270698
2-Hept-6-enyl-5-iodopyridazin-3-one
CID 107009997
2-[(E)-but-2-enyl]-4,5-dichloropyridazin-3-one
CID 114386487
4,5-Dichloro-2-(3-methylbut-3-enyl)pyridazin-3-one
CID 114447898
4,5-Dichloro-2-pent-4-enylpyridazin-3-one
CID 115633875
2-But-3-enyl-4,5-dichloropyridazin-3-one
CID 115642291
4,5-Dichloro-2-(2-methylidenebutyl)pyridazin-3-one
CID 115897478

Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-2-hept-6-enylpyridazin-3-one?
The IUPAC name of 4,5-dichloro-2-hept-6-enylpyridazin-3-one (CID 107009996) is 4,5-dichloro-2-hept-6-enylpyridazin-3-one.
What is the SMILES notation for 4,5-dichloro-2-hept-6-enylpyridazin-3-one?
The canonical SMILES for 4,5-dichloro-2-hept-6-enylpyridazin-3-one is C=CCCCCCn1ncc(Cl)c(Cl)c1=O.
What is the InChIKey of 4,5-dichloro-2-hept-6-enylpyridazin-3-one?
The InChIKey is MVIGWIIBJRNJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14Cl2N2O/c1-2-3-4-5-6-7-15-11(16)10(13)9(12)8-14-15/h2,8H,1,3-7H2.
What are the key properties of 4,5-dichloro-2-hept-6-enylpyridazin-3-one?
4,5-dichloro-2-hept-6-enylpyridazin-3-one has a molecular weight of 261.15 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-2-hept-6-enylpyridazin-3-one is sourced from PubChem (CID 107009996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).