2-(3-chlorophenyl)-N-isoquinolin-4-ylacetamide

C17H13ClN2O — CID 156596341

IUPAC2-(3-chlorophenyl)-N-isoquinolin-4-ylacetamide
SMILESO=C(Cc1cccc(Cl)c1)Nc1cncc2ccccc12
InChIInChI=1S/C17H13ClN2O/c18-14-6-3-4-12(8-14)9-17(21)20-16-11-19-10-13-5-1-2-7-15(13)16/h1-8,10-11H,9H2,(H,20,21)
InChIKeyVFGOVUIYBMUVAD-UHFFFAOYSA-N
MW296.76 g/mol
LogP4.07
Rot. Bonds3

About 2-(3-chlorophenyl)-N-isoquinolin-4-ylacetamide

2-(3-chlorophenyl)-N-isoquinolin-4-ylacetamide (PubChem CID 156596341) has the molecular formula C17H13ClN2O and a molecular weight of 296.76 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-N-isoquinolin-4-ylacetamide.

Molecular Properties

Compound Name2-(3-chlorophenyl)-N-isoquinolin-4-ylacetamide
PubChem CID156596341
Molecular FormulaC17H13ClN2O
Molecular Weight296.76 g/mol
Exact Mass296.07
IUPAC Name2-(3-chlorophenyl)-N-isoquinolin-4-ylacetamide
SMILESO=C(Cc1cccc(Cl)c1)Nc1cncc2ccccc12
InChIInChI=1S/C17H13ClN2O/c18-14-6-3-4-12(8-14)9-17(21)20-16-11-19-10-13-5-1-2-7-15(13)16/h1-8,10-11H,9H2,(H,20,21)
InChIKeyVFGOVUIYBMUVAD-UHFFFAOYSA-N
XLogP4.07
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.76
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-N-isoquinolin-4-ylacetamide?
The IUPAC name of 2-(3-chlorophenyl)-N-isoquinolin-4-ylacetamide (CID 156596341) is 2-(3-chlorophenyl)-N-isoquinolin-4-ylacetamide.
What is the SMILES notation for 2-(3-chlorophenyl)-N-isoquinolin-4-ylacetamide?
The canonical SMILES for 2-(3-chlorophenyl)-N-isoquinolin-4-ylacetamide is O=C(Cc1cccc(Cl)c1)Nc1cncc2ccccc12.
What is the InChIKey of 2-(3-chlorophenyl)-N-isoquinolin-4-ylacetamide?
The InChIKey is VFGOVUIYBMUVAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O/c18-14-6-3-4-12(8-14)9-17(21)20-16-11-19-10-13-5-1-2-7-15(13)16/h1-8,10-11H,9H2,(H,20,21).
What are the key properties of 2-(3-chlorophenyl)-N-isoquinolin-4-ylacetamide?
2-(3-chlorophenyl)-N-isoquinolin-4-ylacetamide has a molecular weight of 296.76 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-N-isoquinolin-4-ylacetamide is sourced from PubChem (CID 156596341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).