6-amino-5-chloro-2H-isoquinolin-1-one

C9H7ClN2O — CID 59756645

IUPAC6-amino-5-chloro-2H-isoquinolin-1-one
SMILESNc1ccc2c(=O)[nH]ccc2c1Cl
InChIInChI=1S/C9H7ClN2O/c10-8-5-3-4-12-9(13)6(5)1-2-7(8)11/h1-4H,11H2,(H,12,13)
InChIKeyUQFBJTXEFCUIGH-UHFFFAOYSA-N
MW194.62 g/mol
LogP1.76
Rot. Bonds

About 6-amino-5-chloro-2H-isoquinolin-1-one

6-amino-5-chloro-2H-isoquinolin-1-one (PubChem CID 59756645) has the molecular formula C9H7ClN2O and a molecular weight of 194.62 g/mol. Its IUPAC name is 6-amino-5-chloro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-amino-5-chloro-2H-isoquinolin-1-one
PubChem CID59756645
Molecular FormulaC9H7ClN2O
Molecular Weight194.62 g/mol
Exact Mass194.02
IUPAC Name6-amino-5-chloro-2H-isoquinolin-1-one
SMILESNc1ccc2c(=O)[nH]ccc2c1Cl
InChIInChI=1S/C9H7ClN2O/c10-8-5-3-4-12-9(13)6(5)1-2-7(8)11/h1-4H,11H2,(H,12,13)
InChIKeyUQFBJTXEFCUIGH-UHFFFAOYSA-N
XLogP1.76
TPSA58.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.62
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-5-chloro-2H-isoquinolin-1-one?
The IUPAC name of 6-amino-5-chloro-2H-isoquinolin-1-one (CID 59756645) is 6-amino-5-chloro-2H-isoquinolin-1-one.
What is the SMILES notation for 6-amino-5-chloro-2H-isoquinolin-1-one?
The canonical SMILES for 6-amino-5-chloro-2H-isoquinolin-1-one is Nc1ccc2c(=O)[nH]ccc2c1Cl.
What is the InChIKey of 6-amino-5-chloro-2H-isoquinolin-1-one?
The InChIKey is UQFBJTXEFCUIGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN2O/c10-8-5-3-4-12-9(13)6(5)1-2-7(8)11/h1-4H,11H2,(H,12,13).
What are the key properties of 6-amino-5-chloro-2H-isoquinolin-1-one?
6-amino-5-chloro-2H-isoquinolin-1-one has a molecular weight of 194.62 g/mol, XLogP of 1.76, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-chloro-2H-isoquinolin-1-one is sourced from PubChem (CID 59756645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).