4,5-dichloro-2-[3-chloro-4-(cyclopent-3-en-1-ylamino)phenyl]pyridazin-3-one

C15H12Cl3N3O — CID 133362231

IUPAC4,5-dichloro-2-[3-chloro-4-(cyclopent-3-en-1-ylamino)phenyl]pyridazin-3-one
SMILESO=c1c(Cl)c(Cl)cnn1-c1ccc(NC2CC=CC2)c(Cl)c1
InChIInChI=1S/C15H12Cl3N3O/c16-11-7-10(21-15(22)14(18)12(17)8-19-21)5-6-13(11)20-9-3-1-2-4-9/h1-2,5-9,20H,3-4H2
InChIKeyMBRDWYAWWZTZSB-UHFFFAOYSA-N
MW356.64 g/mol
LogP4.32
Rot. Bonds3

About 4,5-dichloro-2-[3-chloro-4-(cyclopent-3-en-1-ylamino)phenyl]pyridazin-3-one

4,5-dichloro-2-[3-chloro-4-(cyclopent-3-en-1-ylamino)phenyl]pyridazin-3-one (PubChem CID 133362231) has the molecular formula C15H12Cl3N3O and a molecular weight of 356.64 g/mol. Its IUPAC name is 4,5-dichloro-2-[3-chloro-4-(cyclopent-3-en-1-ylamino)phenyl]pyridazin-3-one.

Molecular Properties

Compound Name4,5-dichloro-2-[3-chloro-4-(cyclopent-3-en-1-ylamino)phenyl]pyridazin-3-one
PubChem CID133362231
Molecular FormulaC15H12Cl3N3O
Molecular Weight356.64 g/mol
Exact Mass355.00
IUPAC Name4,5-dichloro-2-[3-chloro-4-(cyclopent-3-en-1-ylamino)phenyl]pyridazin-3-one
SMILESO=c1c(Cl)c(Cl)cnn1-c1ccc(NC2CC=CC2)c(Cl)c1
InChIInChI=1S/C15H12Cl3N3O/c16-11-7-10(21-15(22)14(18)12(17)8-19-21)5-6-13(11)20-9-3-1-2-4-9/h1-2,5-9,20H,3-4H2
InChIKeyMBRDWYAWWZTZSB-UHFFFAOYSA-N
XLogP4.32
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.64
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-2-[3-chloro-4-(cyclopent-3-en-1-ylamino)phenyl]pyridazin-3-one?
The IUPAC name of 4,5-dichloro-2-[3-chloro-4-(cyclopent-3-en-1-ylamino)phenyl]pyridazin-3-one (CID 133362231) is 4,5-dichloro-2-[3-chloro-4-(cyclopent-3-en-1-ylamino)phenyl]pyridazin-3-one.
What is the SMILES notation for 4,5-dichloro-2-[3-chloro-4-(cyclopent-3-en-1-ylamino)phenyl]pyridazin-3-one?
The canonical SMILES for 4,5-dichloro-2-[3-chloro-4-(cyclopent-3-en-1-ylamino)phenyl]pyridazin-3-one is O=c1c(Cl)c(Cl)cnn1-c1ccc(NC2CC=CC2)c(Cl)c1.
What is the InChIKey of 4,5-dichloro-2-[3-chloro-4-(cyclopent-3-en-1-ylamino)phenyl]pyridazin-3-one?
The InChIKey is MBRDWYAWWZTZSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl3N3O/c16-11-7-10(21-15(22)14(18)12(17)8-19-21)5-6-13(11)20-9-3-1-2-4-9/h1-2,5-9,20H,3-4H2.
What are the key properties of 4,5-dichloro-2-[3-chloro-4-(cyclopent-3-en-1-ylamino)phenyl]pyridazin-3-one?
4,5-dichloro-2-[3-chloro-4-(cyclopent-3-en-1-ylamino)phenyl]pyridazin-3-one has a molecular weight of 356.64 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-2-[3-chloro-4-(cyclopent-3-en-1-ylamino)phenyl]pyridazin-3-one is sourced from PubChem (CID 133362231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).