2-amino-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)acetamide

C11H10ClN3O2 — CID 24863973

IUPAC2-amino-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)acetamide
SMILESNCC(=O)Nc1cc2cc[nH]c(=O)c2cc1Cl
InChIInChI=1S/C11H10ClN3O2/c12-8-4-7-6(1-2-14-11(7)17)3-9(8)15-10(16)5-13/h1-4H,5,13H2,(H,14,17)(H,15,16)
InChIKeyVWNTXLKHVHGBHD-UHFFFAOYSA-N
MW251.67 g/mol
LogP1.08
Rot. Bonds2

About 2-amino-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)acetamide

2-amino-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)acetamide (PubChem CID 24863973) has the molecular formula C11H10ClN3O2 and a molecular weight of 251.67 g/mol. Its IUPAC name is 2-amino-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)acetamide.

Molecular Properties

Compound Name2-amino-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)acetamide
PubChem CID24863973
Molecular FormulaC11H10ClN3O2
Molecular Weight251.67 g/mol
Exact Mass251.05
IUPAC Name2-amino-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)acetamide
SMILESNCC(=O)Nc1cc2cc[nH]c(=O)c2cc1Cl
InChIInChI=1S/C11H10ClN3O2/c12-8-4-7-6(1-2-14-11(7)17)3-9(8)15-10(16)5-13/h1-4H,5,13H2,(H,14,17)(H,15,16)
InChIKeyVWNTXLKHVHGBHD-UHFFFAOYSA-N
XLogP1.08
TPSA87.98 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.67
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)acetamide?
The IUPAC name of 2-amino-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)acetamide (CID 24863973) is 2-amino-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)acetamide.
What is the SMILES notation for 2-amino-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)acetamide?
The canonical SMILES for 2-amino-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)acetamide is NCC(=O)Nc1cc2cc[nH]c(=O)c2cc1Cl.
What is the InChIKey of 2-amino-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)acetamide?
The InChIKey is VWNTXLKHVHGBHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O2/c12-8-4-7-6(1-2-14-11(7)17)3-9(8)15-10(16)5-13/h1-4H,5,13H2,(H,14,17)(H,15,16).
What are the key properties of 2-amino-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)acetamide?
2-amino-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)acetamide has a molecular weight of 251.67 g/mol, XLogP of 1.08, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)acetamide is sourced from PubChem (CID 24863973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).