4,5-dichloro-2-[(1Z,3E)-2,4-dichlorohexa-1,3,5-trienyl]pyridazin-3-one

C10H6Cl4N2O — CID 118136026

IUPAC4,5-dichloro-2-[(1Z,3E)-2,4-dichlorohexa-1,3,5-trienyl]pyridazin-3-one
SMILESC=C/C(Cl)=C\C(Cl)=C\n1ncc(Cl)c(Cl)c1=O
InChIInChI=1S/C10H6Cl4N2O/c1-2-6(11)3-7(12)5-16-10(17)9(14)8(13)4-15-16/h2-5H,1H2/b6-3+,7-5-
InChIKeySUGFAXHWVSHMMM-MZECIPTHSA-N
MW311.98 g/mol
LogP3.90
Rot. Bonds3

About 4,5-dichloro-2-[(1Z,3E)-2,4-dichlorohexa-1,3,5-trienyl]pyridazin-3-one

4,5-dichloro-2-[(1Z,3E)-2,4-dichlorohexa-1,3,5-trienyl]pyridazin-3-one (PubChem CID 118136026) has the molecular formula C10H6Cl4N2O and a molecular weight of 311.98 g/mol. Its IUPAC name is 4,5-dichloro-2-[(1Z,3E)-2,4-dichlorohexa-1,3,5-trienyl]pyridazin-3-one.

Molecular Properties

Compound Name4,5-dichloro-2-[(1Z,3E)-2,4-dichlorohexa-1,3,5-trienyl]pyridazin-3-one
PubChem CID118136026
Molecular FormulaC10H6Cl4N2O
Molecular Weight311.98 g/mol
Exact Mass309.92
IUPAC Name4,5-dichloro-2-[(1Z,3E)-2,4-dichlorohexa-1,3,5-trienyl]pyridazin-3-one
SMILESC=C/C(Cl)=C\C(Cl)=C\n1ncc(Cl)c(Cl)c1=O
InChIInChI=1S/C10H6Cl4N2O/c1-2-6(11)3-7(12)5-16-10(17)9(14)8(13)4-15-16/h2-5H,1H2/b6-3+,7-5-
InChIKeySUGFAXHWVSHMMM-MZECIPTHSA-N
XLogP3.90
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.98
LogP ≤ 53.90
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-[(1Z,3E)-2,4-dichlorohexa-1,3,5-trienyl]pyridazin-3-one?
The IUPAC name of 4,5-dichloro-2-[(1Z,3E)-2,4-dichlorohexa-1,3,5-trienyl]pyridazin-3-one (CID 118136026) is 4,5-dichloro-2-[(1Z,3E)-2,4-dichlorohexa-1,3,5-trienyl]pyridazin-3-one.
What is the SMILES notation for 4,5-dichloro-2-[(1Z,3E)-2,4-dichlorohexa-1,3,5-trienyl]pyridazin-3-one?
The canonical SMILES for 4,5-dichloro-2-[(1Z,3E)-2,4-dichlorohexa-1,3,5-trienyl]pyridazin-3-one is C=C/C(Cl)=C\C(Cl)=C\n1ncc(Cl)c(Cl)c1=O.
What is the InChIKey of 4,5-dichloro-2-[(1Z,3E)-2,4-dichlorohexa-1,3,5-trienyl]pyridazin-3-one?
The InChIKey is SUGFAXHWVSHMMM-MZECIPTHSA-N. The full InChI is InChI=1S/C10H6Cl4N2O/c1-2-6(11)3-7(12)5-16-10(17)9(14)8(13)4-15-16/h2-5H,1H2/b6-3+,7-5-.
What are the key properties of 4,5-dichloro-2-[(1Z,3E)-2,4-dichlorohexa-1,3,5-trienyl]pyridazin-3-one?
4,5-dichloro-2-[(1Z,3E)-2,4-dichlorohexa-1,3,5-trienyl]pyridazin-3-one has a molecular weight of 311.98 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-2-[(1Z,3E)-2,4-dichlorohexa-1,3,5-trienyl]pyridazin-3-one is sourced from PubChem (CID 118136026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).