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

C9H6ClNO — CID 19898639

IUPAC1-chloro-2H-isoquinolin-3-one
SMILESO=c1cc2ccccc2c(Cl)[nH]1
InChIInChI=1S/C9H6ClNO/c10-9-7-4-2-1-3-6(7)5-8(12)11-9/h1-5H,(H,11,12)
InChIKeyCPVNZJSOXIZMEF-UHFFFAOYSA-N
MW179.61 g/mol
LogP2.18
Rot. Bonds

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

1-chloro-2H-isoquinolin-3-one (PubChem CID 19898639) has the molecular formula C9H6ClNO and a molecular weight of 179.61 g/mol. Its IUPAC name is 1-chloro-2H-isoquinolin-3-one.

Molecular Properties

Compound Name1-chloro-2H-isoquinolin-3-one
PubChem CID19898639
Molecular FormulaC9H6ClNO
Molecular Weight179.61 g/mol
Exact Mass179.01
IUPAC Name1-chloro-2H-isoquinolin-3-one
SMILESO=c1cc2ccccc2c(Cl)[nH]1
InChIInChI=1S/C9H6ClNO/c10-9-7-4-2-1-3-6(7)5-8(12)11-9/h1-5H,(H,11,12)
InChIKeyCPVNZJSOXIZMEF-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 1-chloro-2H-isoquinolin-3-one?
The IUPAC name of 1-chloro-2H-isoquinolin-3-one (CID 19898639) is 1-chloro-2H-isoquinolin-3-one.
What is the SMILES notation for 1-chloro-2H-isoquinolin-3-one?
The canonical SMILES for 1-chloro-2H-isoquinolin-3-one is O=c1cc2ccccc2c(Cl)[nH]1.
What is the InChIKey of 1-chloro-2H-isoquinolin-3-one?
The InChIKey is CPVNZJSOXIZMEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClNO/c10-9-7-4-2-1-3-6(7)5-8(12)11-9/h1-5H,(H,11,12).
What are the key properties of 1-chloro-2H-isoquinolin-3-one?
1-chloro-2H-isoquinolin-3-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 1-chloro-2H-isoquinolin-3-one is sourced from PubChem (CID 19898639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).