2-[4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-3-chlorophenyl]-4,5-dichloropyridazin-3-one

C18H16Cl3N3O — CID 133322993

IUPAC2-[4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-3-chlorophenyl]-4,5-dichloropyridazin-3-one
SMILESO=c1c(Cl)c(Cl)cnn1-c1ccc(N2CC3CC=CCC3C2)c(Cl)c1
InChIInChI=1S/C18H16Cl3N3O/c19-14-7-13(24-18(25)17(21)15(20)8-22-24)5-6-16(14)23-9-11-3-1-2-4-12(11)10-23/h1-2,5-8,11-12H,3-4,9-10H2
InChIKeyPCFWQQJLZJWZMS-UHFFFAOYSA-N
MW396.71 g/mol
LogP4.60
Rot. Bonds2

About 2-[4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-3-chlorophenyl]-4,5-dichloropyridazin-3-one

2-[4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-3-chlorophenyl]-4,5-dichloropyridazin-3-one (PubChem CID 133322993) has the molecular formula C18H16Cl3N3O and a molecular weight of 396.71 g/mol. Its IUPAC name is 2-[4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-3-chlorophenyl]-4,5-dichloropyridazin-3-one.

Molecular Properties

Compound Name2-[4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-3-chlorophenyl]-4,5-dichloropyridazin-3-one
PubChem CID133322993
Molecular FormulaC18H16Cl3N3O
Molecular Weight396.71 g/mol
Exact Mass395.04
IUPAC Name2-[4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-3-chlorophenyl]-4,5-dichloropyridazin-3-one
SMILESO=c1c(Cl)c(Cl)cnn1-c1ccc(N2CC3CC=CCC3C2)c(Cl)c1
InChIInChI=1S/C18H16Cl3N3O/c19-14-7-13(24-18(25)17(21)15(20)8-22-24)5-6-16(14)23-9-11-3-1-2-4-12(11)10-23/h1-2,5-8,11-12H,3-4,9-10H2
InChIKeyPCFWQQJLZJWZMS-UHFFFAOYSA-N
XLogP4.60
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.71
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-3-chlorophenyl]-4,5-dichloropyridazin-3-one?
The IUPAC name of 2-[4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-3-chlorophenyl]-4,5-dichloropyridazin-3-one (CID 133322993) is 2-[4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-3-chlorophenyl]-4,5-dichloropyridazin-3-one.
What is the SMILES notation for 2-[4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-3-chlorophenyl]-4,5-dichloropyridazin-3-one?
The canonical SMILES for 2-[4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-3-chlorophenyl]-4,5-dichloropyridazin-3-one is O=c1c(Cl)c(Cl)cnn1-c1ccc(N2CC3CC=CCC3C2)c(Cl)c1.
What is the InChIKey of 2-[4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-3-chlorophenyl]-4,5-dichloropyridazin-3-one?
The InChIKey is PCFWQQJLZJWZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl3N3O/c19-14-7-13(24-18(25)17(21)15(20)8-22-24)5-6-16(14)23-9-11-3-1-2-4-12(11)10-23/h1-2,5-8,11-12H,3-4,9-10H2.
What are the key properties of 2-[4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-3-chlorophenyl]-4,5-dichloropyridazin-3-one?
2-[4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-3-chlorophenyl]-4,5-dichloropyridazin-3-one has a molecular weight of 396.71 g/mol, XLogP of 4.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-3-chlorophenyl]-4,5-dichloropyridazin-3-one is sourced from PubChem (CID 133322993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).