7-chloro-2H-isoquinolin-1-one

C9H6ClNO — CID 10012505

IUPAC7-chloro-2H-isoquinolin-1-one
SMILESO=c1[nH]ccc2ccc(Cl)cc12
InChIInChI=1S/C9H6ClNO/c10-7-2-1-6-3-4-11-9(12)8(6)5-7/h1-5H,(H,11,12)
InChIKeyYWUCOQGBXQHOJM-UHFFFAOYSA-N
MW179.61 g/mol
LogP2.18
Rot. Bonds

About 7-chloro-2H-isoquinolin-1-one

7-chloro-2H-isoquinolin-1-one (PubChem CID 10012505) has the molecular formula C9H6ClNO and a molecular weight of 179.61 g/mol. Its IUPAC name is 7-chloro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name7-chloro-2H-isoquinolin-1-one
PubChem CID10012505
Molecular FormulaC9H6ClNO
Molecular Weight179.61 g/mol
Exact Mass179.01
IUPAC Name7-chloro-2H-isoquinolin-1-one
SMILESO=c1[nH]ccc2ccc(Cl)cc12
InChIInChI=1S/C9H6ClNO/c10-7-2-1-6-3-4-11-9(12)8(6)5-7/h1-5H,(H,11,12)
InChIKeyYWUCOQGBXQHOJM-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

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2H-isoquinolin-1-one?
The IUPAC name of 7-chloro-2H-isoquinolin-1-one (CID 10012505) is 7-chloro-2H-isoquinolin-1-one.
What is the SMILES notation for 7-chloro-2H-isoquinolin-1-one?
The canonical SMILES for 7-chloro-2H-isoquinolin-1-one is O=c1[nH]ccc2ccc(Cl)cc12.
What is the InChIKey of 7-chloro-2H-isoquinolin-1-one?
The InChIKey is YWUCOQGBXQHOJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClNO/c10-7-2-1-6-3-4-11-9(12)8(6)5-7/h1-5H,(H,11,12).
What are the key properties of 7-chloro-2H-isoquinolin-1-one?
7-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 7-chloro-2H-isoquinolin-1-one is sourced from PubChem (CID 10012505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).