3-amino-6-chloro-4-[2-(dimethylamino)acetyl]-2H-isoquinolin-1-one

C13H14ClN3O2 — CID 10356281

IUPAC3-amino-6-chloro-4-[2-(dimethylamino)acetyl]-2H-isoquinolin-1-one
SMILESCN(C)CC(=O)c1c(N)[nH]c(=O)c2ccc(Cl)cc12
InChIInChI=1S/C13H14ClN3O2/c1-17(2)6-10(18)11-9-5-7(14)3-4-8(9)13(19)16-12(11)15/h3-5H,6H2,1-2H3,(H3,15,16,19)
InChIKeyZHLBERQZELFPTG-UHFFFAOYSA-N
MW279.73 g/mol
LogP1.51
Rot. Bonds3

About 3-amino-6-chloro-4-[2-(dimethylamino)acetyl]-2H-isoquinolin-1-one

3-amino-6-chloro-4-[2-(dimethylamino)acetyl]-2H-isoquinolin-1-one (PubChem CID 10356281) has the molecular formula C13H14ClN3O2 and a molecular weight of 279.73 g/mol. Its IUPAC name is 3-amino-6-chloro-4-[2-(dimethylamino)acetyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-amino-6-chloro-4-[2-(dimethylamino)acetyl]-2H-isoquinolin-1-one
PubChem CID10356281
Molecular FormulaC13H14ClN3O2
Molecular Weight279.73 g/mol
Exact Mass279.08
IUPAC Name3-amino-6-chloro-4-[2-(dimethylamino)acetyl]-2H-isoquinolin-1-one
SMILESCN(C)CC(=O)c1c(N)[nH]c(=O)c2ccc(Cl)cc12
InChIInChI=1S/C13H14ClN3O2/c1-17(2)6-10(18)11-9-5-7(14)3-4-8(9)13(19)16-12(11)15/h3-5H,6H2,1-2H3,(H3,15,16,19)
InChIKeyZHLBERQZELFPTG-UHFFFAOYSA-N
XLogP1.51
TPSA79.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.73
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-chloro-4-[2-(dimethylamino)acetyl]-2H-isoquinolin-1-one?
The IUPAC name of 3-amino-6-chloro-4-[2-(dimethylamino)acetyl]-2H-isoquinolin-1-one (CID 10356281) is 3-amino-6-chloro-4-[2-(dimethylamino)acetyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 3-amino-6-chloro-4-[2-(dimethylamino)acetyl]-2H-isoquinolin-1-one?
The canonical SMILES for 3-amino-6-chloro-4-[2-(dimethylamino)acetyl]-2H-isoquinolin-1-one is CN(C)CC(=O)c1c(N)[nH]c(=O)c2ccc(Cl)cc12.
What is the InChIKey of 3-amino-6-chloro-4-[2-(dimethylamino)acetyl]-2H-isoquinolin-1-one?
The InChIKey is ZHLBERQZELFPTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O2/c1-17(2)6-10(18)11-9-5-7(14)3-4-8(9)13(19)16-12(11)15/h3-5H,6H2,1-2H3,(H3,15,16,19).
What are the key properties of 3-amino-6-chloro-4-[2-(dimethylamino)acetyl]-2H-isoquinolin-1-one?
3-amino-6-chloro-4-[2-(dimethylamino)acetyl]-2H-isoquinolin-1-one has a molecular weight of 279.73 g/mol, XLogP of 1.51, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-chloro-4-[2-(dimethylamino)acetyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 10356281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).