2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetic acid

C13H15NO3 — CID 2770902

IUPAC2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetic acid
SMILESCC(=O)N1CCc2ccccc2C1CC(=O)O
InChIInChI=1S/C13H15NO3/c1-9(15)14-7-6-10-4-2-3-5-11(10)12(14)8-13(16)17/h2-5,12H,6-8H2,1H3,(H,16,17)
InChIKeyQZBDYCNMWXWQNV-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.61
Rot. Bonds2

About 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetic acid

2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetic acid (PubChem CID 2770902) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetic acid.

Molecular Properties

Compound Name2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetic acid
PubChem CID2770902
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetic acid
SMILESCC(=O)N1CCc2ccccc2C1CC(=O)O
InChIInChI=1S/C13H15NO3/c1-9(15)14-7-6-10-4-2-3-5-11(10)12(14)8-13(16)17/h2-5,12H,6-8H2,1H3,(H,16,17)
InChIKeyQZBDYCNMWXWQNV-UHFFFAOYSA-N
XLogP1.61
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetic acid?
The IUPAC name of 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetic acid (CID 2770902) is 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetic acid.
What is the SMILES notation for 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetic acid?
The canonical SMILES for 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetic acid is CC(=O)N1CCc2ccccc2C1CC(=O)O.
What is the InChIKey of 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetic acid?
The InChIKey is QZBDYCNMWXWQNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-9(15)14-7-6-10-4-2-3-5-11(10)12(14)8-13(16)17/h2-5,12H,6-8H2,1H3,(H,16,17).
What are the key properties of 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetic acid?
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetic acid has a molecular weight of 233.27 g/mol, XLogP of 1.61, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetic acid is sourced from PubChem (CID 2770902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).