9-chloro-2H-benzo[h]isoquinolin-1-one

C13H8ClNO — CID 11993732

IUPAC9-chloro-2H-benzo[h]isoquinolin-1-one
SMILESO=c1[nH]ccc2ccc3ccc(Cl)cc3c12
InChIInChI=1S/C13H8ClNO/c14-10-4-3-8-1-2-9-5-6-15-13(16)12(9)11(8)7-10/h1-7H,(H,15,16)
InChIKeyXSQDWQSZUGGKPF-UHFFFAOYSA-N
MW229.67 g/mol
LogP3.33
Rot. Bonds

About 9-chloro-2H-benzo[h]isoquinolin-1-one

9-chloro-2H-benzo[h]isoquinolin-1-one (PubChem CID 11993732) has the molecular formula C13H8ClNO and a molecular weight of 229.67 g/mol. Its IUPAC name is 9-chloro-2H-benzo[h]isoquinolin-1-one.

Molecular Properties

Compound Name9-chloro-2H-benzo[h]isoquinolin-1-one
PubChem CID11993732
Molecular FormulaC13H8ClNO
Molecular Weight229.67 g/mol
Exact Mass229.03
IUPAC Name9-chloro-2H-benzo[h]isoquinolin-1-one
SMILESO=c1[nH]ccc2ccc3ccc(Cl)cc3c12
InChIInChI=1S/C13H8ClNO/c14-10-4-3-8-1-2-9-5-6-15-13(16)12(9)11(8)7-10/h1-7H,(H,15,16)
InChIKeyXSQDWQSZUGGKPF-UHFFFAOYSA-N
XLogP3.33
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.67
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-2H-benzo[h]isoquinolin-1-one?
The IUPAC name of 9-chloro-2H-benzo[h]isoquinolin-1-one (CID 11993732) is 9-chloro-2H-benzo[h]isoquinolin-1-one.
What is the SMILES notation for 9-chloro-2H-benzo[h]isoquinolin-1-one?
The canonical SMILES for 9-chloro-2H-benzo[h]isoquinolin-1-one is O=c1[nH]ccc2ccc3ccc(Cl)cc3c12.
What is the InChIKey of 9-chloro-2H-benzo[h]isoquinolin-1-one?
The InChIKey is XSQDWQSZUGGKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClNO/c14-10-4-3-8-1-2-9-5-6-15-13(16)12(9)11(8)7-10/h1-7H,(H,15,16).
What are the key properties of 9-chloro-2H-benzo[h]isoquinolin-1-one?
9-chloro-2H-benzo[h]isoquinolin-1-one has a molecular weight of 229.67 g/mol, XLogP of 3.33, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-2H-benzo[h]isoquinolin-1-one is sourced from PubChem (CID 11993732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).