5-chloro-4-(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-1H-pyridazin-6-one

C13H10Cl3N3O — CID 71922962

IUPAC5-chloro-4-(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-1H-pyridazin-6-one
SMILESO=c1[nH]ncc(N2CCc3cc(Cl)cc(Cl)c3C2)c1Cl
InChIInChI=1S/C13H10Cl3N3O/c14-8-3-7-1-2-19(6-9(7)10(15)4-8)11-5-17-18-13(20)12(11)16/h3-5H,1-2,6H2,(H,18,20)
InChIKeyPCEHXNZJROXMNZ-UHFFFAOYSA-N
MW330.60 g/mol
LogP3.29
Rot. Bonds1

About 5-chloro-4-(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-1H-pyridazin-6-one

5-chloro-4-(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-1H-pyridazin-6-one (PubChem CID 71922962) has the molecular formula C13H10Cl3N3O and a molecular weight of 330.60 g/mol. Its IUPAC name is 5-chloro-4-(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-chloro-4-(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-1H-pyridazin-6-one
PubChem CID71922962
Molecular FormulaC13H10Cl3N3O
Molecular Weight330.60 g/mol
Exact Mass328.99
IUPAC Name5-chloro-4-(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-1H-pyridazin-6-one
SMILESO=c1[nH]ncc(N2CCc3cc(Cl)cc(Cl)c3C2)c1Cl
InChIInChI=1S/C13H10Cl3N3O/c14-8-3-7-1-2-19(6-9(7)10(15)4-8)11-5-17-18-13(20)12(11)16/h3-5H,1-2,6H2,(H,18,20)
InChIKeyPCEHXNZJROXMNZ-UHFFFAOYSA-N
XLogP3.29
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.60
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-1H-pyridazin-6-one?
The IUPAC name of 5-chloro-4-(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-1H-pyridazin-6-one (CID 71922962) is 5-chloro-4-(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-1H-pyridazin-6-one.
What is the SMILES notation for 5-chloro-4-(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-1H-pyridazin-6-one?
The canonical SMILES for 5-chloro-4-(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-1H-pyridazin-6-one is O=c1[nH]ncc(N2CCc3cc(Cl)cc(Cl)c3C2)c1Cl.
What is the InChIKey of 5-chloro-4-(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-1H-pyridazin-6-one?
The InChIKey is PCEHXNZJROXMNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl3N3O/c14-8-3-7-1-2-19(6-9(7)10(15)4-8)11-5-17-18-13(20)12(11)16/h3-5H,1-2,6H2,(H,18,20).
What are the key properties of 5-chloro-4-(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-1H-pyridazin-6-one?
5-chloro-4-(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-1H-pyridazin-6-one has a molecular weight of 330.60 g/mol, XLogP of 3.29, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-1H-pyridazin-6-one is sourced from PubChem (CID 71922962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).