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

C11H9ClN2O2 — CID 10014369

IUPACN-(7-chloro-1-oxo-2H-isoquinolin-6-yl)acetamide
SMILESCC(=O)Nc1cc2cc[nH]c(=O)c2cc1Cl
InChIInChI=1S/C11H9ClN2O2/c1-6(15)14-10-4-7-2-3-13-11(16)8(7)5-9(10)12/h2-5H,1H3,(H,13,16)(H,14,15)
InChIKeyXBWPUKKLMDHENA-UHFFFAOYSA-N
MW236.66 g/mol
LogP2.14
Rot. Bonds1

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

N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)acetamide (PubChem CID 10014369) has the molecular formula C11H9ClN2O2 and a molecular weight of 236.66 g/mol. Its IUPAC name is N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)acetamide.

Molecular Properties

Compound NameN-(7-chloro-1-oxo-2H-isoquinolin-6-yl)acetamide
PubChem CID10014369
Molecular FormulaC11H9ClN2O2
Molecular Weight236.66 g/mol
Exact Mass236.04
IUPAC NameN-(7-chloro-1-oxo-2H-isoquinolin-6-yl)acetamide
SMILESCC(=O)Nc1cc2cc[nH]c(=O)c2cc1Cl
InChIInChI=1S/C11H9ClN2O2/c1-6(15)14-10-4-7-2-3-13-11(16)8(7)5-9(10)12/h2-5H,1H3,(H,13,16)(H,14,15)
InChIKeyXBWPUKKLMDHENA-UHFFFAOYSA-N
XLogP2.14
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.66
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)acetamide?
The IUPAC name of N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)acetamide (CID 10014369) is N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)acetamide.
What is the SMILES notation for N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)acetamide?
The canonical SMILES for N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)acetamide is CC(=O)Nc1cc2cc[nH]c(=O)c2cc1Cl.
What is the InChIKey of N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)acetamide?
The InChIKey is XBWPUKKLMDHENA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O2/c1-6(15)14-10-4-7-2-3-13-11(16)8(7)5-9(10)12/h2-5H,1H3,(H,13,16)(H,14,15).
What are the key properties of N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)acetamide?
N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)acetamide has a molecular weight of 236.66 g/mol, XLogP of 2.14, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)acetamide is sourced from PubChem (CID 10014369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).