5-chloro-3-(2-chlorophenyl)-3-hydroxy-1,8a-dihydroazirino[1,2-b]isoquinolin-8-one

C16H11Cl2NO2 — CID 5256865

IUPAC5-chloro-3-(2-chlorophenyl)-3-hydroxy-1,8a-dihydroazirino[1,2-b]isoquinolin-8-one
SMILESO=C1c2ccc(Cl)cc2C(O)(c2ccccc2Cl)N2CC12
InChIInChI=1S/C16H11Cl2NO2/c17-9-5-6-10-12(7-9)16(21,19-8-14(19)15(10)20)11-3-1-2-4-13(11)18/h1-7,14,21H,8H2
InChIKeyKYBHYXOQVQUYTH-UHFFFAOYSA-N
MW320.18 g/mol
LogP3.07
Rot. Bonds1

About 5-chloro-3-(2-chlorophenyl)-3-hydroxy-1,8a-dihydroazirino[1,2-b]isoquinolin-8-one

5-chloro-3-(2-chlorophenyl)-3-hydroxy-1,8a-dihydroazirino[1,2-b]isoquinolin-8-one (PubChem CID 5256865) has the molecular formula C16H11Cl2NO2 and a molecular weight of 320.18 g/mol. Its IUPAC name is 5-chloro-3-(2-chlorophenyl)-3-hydroxy-1,8a-dihydroazirino[1,2-b]isoquinolin-8-one.

Molecular Properties

Compound Name5-chloro-3-(2-chlorophenyl)-3-hydroxy-1,8a-dihydroazirino[1,2-b]isoquinolin-8-one
PubChem CID5256865
Molecular FormulaC16H11Cl2NO2
Molecular Weight320.18 g/mol
Exact Mass319.02
IUPAC Name5-chloro-3-(2-chlorophenyl)-3-hydroxy-1,8a-dihydroazirino[1,2-b]isoquinolin-8-one
SMILESO=C1c2ccc(Cl)cc2C(O)(c2ccccc2Cl)N2CC12
InChIInChI=1S/C16H11Cl2NO2/c17-9-5-6-10-12(7-9)16(21,19-8-14(19)15(10)20)11-3-1-2-4-13(11)18/h1-7,14,21H,8H2
InChIKeyKYBHYXOQVQUYTH-UHFFFAOYSA-N
XLogP3.07
TPSA40.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.18
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(2-chlorophenyl)-3-hydroxy-1,8a-dihydroazirino[1,2-b]isoquinolin-8-one?
The IUPAC name of 5-chloro-3-(2-chlorophenyl)-3-hydroxy-1,8a-dihydroazirino[1,2-b]isoquinolin-8-one (CID 5256865) is 5-chloro-3-(2-chlorophenyl)-3-hydroxy-1,8a-dihydroazirino[1,2-b]isoquinolin-8-one.
What is the SMILES notation for 5-chloro-3-(2-chlorophenyl)-3-hydroxy-1,8a-dihydroazirino[1,2-b]isoquinolin-8-one?
The canonical SMILES for 5-chloro-3-(2-chlorophenyl)-3-hydroxy-1,8a-dihydroazirino[1,2-b]isoquinolin-8-one is O=C1c2ccc(Cl)cc2C(O)(c2ccccc2Cl)N2CC12.
What is the InChIKey of 5-chloro-3-(2-chlorophenyl)-3-hydroxy-1,8a-dihydroazirino[1,2-b]isoquinolin-8-one?
The InChIKey is KYBHYXOQVQUYTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2NO2/c17-9-5-6-10-12(7-9)16(21,19-8-14(19)15(10)20)11-3-1-2-4-13(11)18/h1-7,14,21H,8H2.
What are the key properties of 5-chloro-3-(2-chlorophenyl)-3-hydroxy-1,8a-dihydroazirino[1,2-b]isoquinolin-8-one?
5-chloro-3-(2-chlorophenyl)-3-hydroxy-1,8a-dihydroazirino[1,2-b]isoquinolin-8-one has a molecular weight of 320.18 g/mol, XLogP of 3.07, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(2-chlorophenyl)-3-hydroxy-1,8a-dihydroazirino[1,2-b]isoquinolin-8-one is sourced from PubChem (CID 5256865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).