3-chloro-2H-isoquinolin-1-one

C9H6ClNO — CID 735146

IUPAC3-chloro-2H-isoquinolin-1-one
SMILESO=c1[nH]c(Cl)cc2ccccc12
InChIInChI=1S/C9H6ClNO/c10-8-5-6-3-1-2-4-7(6)9(12)11-8/h1-5H,(H,11,12)
InChIKeyMIUBFDSCKFOYCX-UHFFFAOYSA-N
MW179.61 g/mol
LogP2.18
Rot. Bonds

About 3-chloro-2H-isoquinolin-1-one

3-chloro-2H-isoquinolin-1-one (PubChem CID 735146) has the molecular formula C9H6ClNO and a molecular weight of 179.61 g/mol. Its IUPAC name is 3-chloro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-chloro-2H-isoquinolin-1-one
PubChem CID735146
Molecular FormulaC9H6ClNO
Molecular Weight179.61 g/mol
Exact Mass179.01
IUPAC Name3-chloro-2H-isoquinolin-1-one
SMILESO=c1[nH]c(Cl)cc2ccccc12
InChIInChI=1S/C9H6ClNO/c10-8-5-6-3-1-2-4-7(6)9(12)11-8/h1-5H,(H,11,12)
InChIKeyMIUBFDSCKFOYCX-UHFFFAOYSA-N
XLogP2.18
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.61
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2H-isoquinolin-1-one?
The IUPAC name of 3-chloro-2H-isoquinolin-1-one (CID 735146) is 3-chloro-2H-isoquinolin-1-one.
What is the SMILES notation for 3-chloro-2H-isoquinolin-1-one?
The canonical SMILES for 3-chloro-2H-isoquinolin-1-one is O=c1[nH]c(Cl)cc2ccccc12.
What is the InChIKey of 3-chloro-2H-isoquinolin-1-one?
The InChIKey is MIUBFDSCKFOYCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClNO/c10-8-5-6-3-1-2-4-7(6)9(12)11-8/h1-5H,(H,11,12).
What are the key properties of 3-chloro-2H-isoquinolin-1-one?
3-chloro-2H-isoquinolin-1-one has a molecular weight of 179.61 g/mol, XLogP of 2.18, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2H-isoquinolin-1-one is sourced from PubChem (CID 735146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).