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

C12H12Cl2N2O — CID 118135790

IUPAC4,5-dichloro-2-[(1E,3Z)-3,4-dimethylhexa-1,3,5-trienyl]pyridazin-3-one
SMILESC=C/C(C)=C(C)\C=C\n1ncc(Cl)c(Cl)c1=O
InChIInChI=1S/C12H12Cl2N2O/c1-4-8(2)9(3)5-6-16-12(17)11(14)10(13)7-15-16/h4-7H,1H2,2-3H3/b6-5+,9-8-
InChIKeyBVOSQOSSTSZMRX-NKEWZBFXSA-N
MW271.15 g/mol
LogP3.54
Rot. Bonds3

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

4,5-dichloro-2-[(1E,3Z)-3,4-dimethylhexa-1,3,5-trienyl]pyridazin-3-one (PubChem CID 118135790) has the molecular formula C12H12Cl2N2O and a molecular weight of 271.15 g/mol. Its IUPAC name is 4,5-dichloro-2-[(1E,3Z)-3,4-dimethylhexa-1,3,5-trienyl]pyridazin-3-one.

Molecular Properties

Compound Name4,5-dichloro-2-[(1E,3Z)-3,4-dimethylhexa-1,3,5-trienyl]pyridazin-3-one
PubChem CID118135790
Molecular FormulaC12H12Cl2N2O
Molecular Weight271.15 g/mol
Exact Mass270.03
IUPAC Name4,5-dichloro-2-[(1E,3Z)-3,4-dimethylhexa-1,3,5-trienyl]pyridazin-3-one
SMILESC=C/C(C)=C(C)\C=C\n1ncc(Cl)c(Cl)c1=O
InChIInChI=1S/C12H12Cl2N2O/c1-4-8(2)9(3)5-6-16-12(17)11(14)10(13)7-15-16/h4-7H,1H2,2-3H3/b6-5+,9-8-
InChIKeyBVOSQOSSTSZMRX-NKEWZBFXSA-N
XLogP3.54
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.15
LogP ≤ 53.54
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-[(1E,3Z)-3,4-dimethylhexa-1,3,5-trienyl]pyridazin-3-one?
The IUPAC name of 4,5-dichloro-2-[(1E,3Z)-3,4-dimethylhexa-1,3,5-trienyl]pyridazin-3-one (CID 118135790) is 4,5-dichloro-2-[(1E,3Z)-3,4-dimethylhexa-1,3,5-trienyl]pyridazin-3-one.
What is the SMILES notation for 4,5-dichloro-2-[(1E,3Z)-3,4-dimethylhexa-1,3,5-trienyl]pyridazin-3-one?
The canonical SMILES for 4,5-dichloro-2-[(1E,3Z)-3,4-dimethylhexa-1,3,5-trienyl]pyridazin-3-one is C=C/C(C)=C(C)\C=C\n1ncc(Cl)c(Cl)c1=O.
What is the InChIKey of 4,5-dichloro-2-[(1E,3Z)-3,4-dimethylhexa-1,3,5-trienyl]pyridazin-3-one?
The InChIKey is BVOSQOSSTSZMRX-NKEWZBFXSA-N. The full InChI is InChI=1S/C12H12Cl2N2O/c1-4-8(2)9(3)5-6-16-12(17)11(14)10(13)7-15-16/h4-7H,1H2,2-3H3/b6-5+,9-8-.
What are the key properties of 4,5-dichloro-2-[(1E,3Z)-3,4-dimethylhexa-1,3,5-trienyl]pyridazin-3-one?
4,5-dichloro-2-[(1E,3Z)-3,4-dimethylhexa-1,3,5-trienyl]pyridazin-3-one has a molecular weight of 271.15 g/mol, XLogP of 3.54, 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-[(1E,3Z)-3,4-dimethylhexa-1,3,5-trienyl]pyridazin-3-one is sourced from PubChem (CID 118135790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).