2-(7-ethyl-1-oxo-3,4-dihydroisoquinolin-2-yl)acetic acid

C13H15NO3 — CID 82055331

IUPAC2-(7-ethyl-1-oxo-3,4-dihydroisoquinolin-2-yl)acetic acid
SMILESCCc1ccc2c(c1)C(=O)N(CC(=O)O)CC2
InChIInChI=1S/C13H15NO3/c1-2-9-3-4-10-5-6-14(8-12(15)16)13(17)11(10)7-9/h3-4,7H,2,5-6,8H2,1H3,(H,15,16)
InChIKeyPWBYUWWBTOJOFK-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.33
Rot. Bonds3

About 2-(7-ethyl-1-oxo-3,4-dihydroisoquinolin-2-yl)acetic acid

2-(7-ethyl-1-oxo-3,4-dihydroisoquinolin-2-yl)acetic acid (PubChem CID 82055331) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 2-(7-ethyl-1-oxo-3,4-dihydroisoquinolin-2-yl)acetic acid.

Molecular Properties

Compound Name2-(7-ethyl-1-oxo-3,4-dihydroisoquinolin-2-yl)acetic acid
PubChem CID82055331
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name2-(7-ethyl-1-oxo-3,4-dihydroisoquinolin-2-yl)acetic acid
SMILESCCc1ccc2c(c1)C(=O)N(CC(=O)O)CC2
InChIInChI=1S/C13H15NO3/c1-2-9-3-4-10-5-6-14(8-12(15)16)13(17)11(10)7-9/h3-4,7H,2,5-6,8H2,1H3,(H,15,16)
InChIKeyPWBYUWWBTOJOFK-UHFFFAOYSA-N
XLogP1.33
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(7-ethyl-1-oxo-3,4-dihydroisoquinolin-2-yl)acetic acid?
The IUPAC name of 2-(7-ethyl-1-oxo-3,4-dihydroisoquinolin-2-yl)acetic acid (CID 82055331) is 2-(7-ethyl-1-oxo-3,4-dihydroisoquinolin-2-yl)acetic acid.
What is the SMILES notation for 2-(7-ethyl-1-oxo-3,4-dihydroisoquinolin-2-yl)acetic acid?
The canonical SMILES for 2-(7-ethyl-1-oxo-3,4-dihydroisoquinolin-2-yl)acetic acid is CCc1ccc2c(c1)C(=O)N(CC(=O)O)CC2.
What is the InChIKey of 2-(7-ethyl-1-oxo-3,4-dihydroisoquinolin-2-yl)acetic acid?
The InChIKey is PWBYUWWBTOJOFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-2-9-3-4-10-5-6-14(8-12(15)16)13(17)11(10)7-9/h3-4,7H,2,5-6,8H2,1H3,(H,15,16).
What are the key properties of 2-(7-ethyl-1-oxo-3,4-dihydroisoquinolin-2-yl)acetic acid?
2-(7-ethyl-1-oxo-3,4-dihydroisoquinolin-2-yl)acetic acid has a molecular weight of 233.27 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-ethyl-1-oxo-3,4-dihydroisoquinolin-2-yl)acetic acid is sourced from PubChem (CID 82055331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).