4,5-dichloro-2-[(2Z,4Z)-5-methylhepta-2,4,6-trienyl]pyridazin-3-one

C12H12Cl2N2O — CID 126524354

IUPAC4,5-dichloro-2-[(2Z,4Z)-5-methylhepta-2,4,6-trienyl]pyridazin-3-one
SMILESC=C/C(C)=C\C=C/Cn1ncc(Cl)c(Cl)c1=O
InChIInChI=1S/C12H12Cl2N2O/c1-3-9(2)6-4-5-7-16-12(17)11(14)10(13)8-15-16/h3-6,8H,1,7H2,2H3/b5-4-,9-6-
InChIKeyLJOCRCFUONRACQ-WXOLFVLTSA-N
MW271.15 g/mol
LogP3.24
Rot. Bonds4

About 4,5-dichloro-2-[(2Z,4Z)-5-methylhepta-2,4,6-trienyl]pyridazin-3-one

4,5-dichloro-2-[(2Z,4Z)-5-methylhepta-2,4,6-trienyl]pyridazin-3-one (PubChem CID 126524354) has the molecular formula C12H12Cl2N2O and a molecular weight of 271.15 g/mol. Its IUPAC name is 4,5-dichloro-2-[(2Z,4Z)-5-methylhepta-2,4,6-trienyl]pyridazin-3-one.

Molecular Properties

Compound Name4,5-dichloro-2-[(2Z,4Z)-5-methylhepta-2,4,6-trienyl]pyridazin-3-one
PubChem CID126524354
Molecular FormulaC12H12Cl2N2O
Molecular Weight271.15 g/mol
Exact Mass270.03
IUPAC Name4,5-dichloro-2-[(2Z,4Z)-5-methylhepta-2,4,6-trienyl]pyridazin-3-one
SMILESC=C/C(C)=C\C=C/Cn1ncc(Cl)c(Cl)c1=O
InChIInChI=1S/C12H12Cl2N2O/c1-3-9(2)6-4-5-7-16-12(17)11(14)10(13)8-15-16/h3-6,8H,1,7H2,2H3/b5-4-,9-6-
InChIKeyLJOCRCFUONRACQ-WXOLFVLTSA-N
XLogP3.24
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.15
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-2-[(2Z,4Z)-5-methylhepta-2,4,6-trienyl]pyridazin-3-one?
The IUPAC name of 4,5-dichloro-2-[(2Z,4Z)-5-methylhepta-2,4,6-trienyl]pyridazin-3-one (CID 126524354) is 4,5-dichloro-2-[(2Z,4Z)-5-methylhepta-2,4,6-trienyl]pyridazin-3-one.
What is the SMILES notation for 4,5-dichloro-2-[(2Z,4Z)-5-methylhepta-2,4,6-trienyl]pyridazin-3-one?
The canonical SMILES for 4,5-dichloro-2-[(2Z,4Z)-5-methylhepta-2,4,6-trienyl]pyridazin-3-one is C=C/C(C)=C\C=C/Cn1ncc(Cl)c(Cl)c1=O.
What is the InChIKey of 4,5-dichloro-2-[(2Z,4Z)-5-methylhepta-2,4,6-trienyl]pyridazin-3-one?
The InChIKey is LJOCRCFUONRACQ-WXOLFVLTSA-N. The full InChI is InChI=1S/C12H12Cl2N2O/c1-3-9(2)6-4-5-7-16-12(17)11(14)10(13)8-15-16/h3-6,8H,1,7H2,2H3/b5-4-,9-6-.
What are the key properties of 4,5-dichloro-2-[(2Z,4Z)-5-methylhepta-2,4,6-trienyl]pyridazin-3-one?
4,5-dichloro-2-[(2Z,4Z)-5-methylhepta-2,4,6-trienyl]pyridazin-3-one has a molecular weight of 271.15 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-2-[(2Z,4Z)-5-methylhepta-2,4,6-trienyl]pyridazin-3-one is sourced from PubChem (CID 126524354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).