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

C11H11NO3 — CID 14177089

IUPAC2-(1-oxo-3,4-dihydroisoquinolin-2-yl)acetic acid
SMILESO=C(O)CN1CCc2ccccc2C1=O
InChIInChI=1S/C11H11NO3/c13-10(14)7-12-6-5-8-3-1-2-4-9(8)11(12)15/h1-4H,5-7H2,(H,13,14)
InChIKeyJWSUYYYSEWWBFM-UHFFFAOYSA-N
MW205.21 g/mol
LogP0.77
Rot. Bonds2

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

2-(1-oxo-3,4-dihydroisoquinolin-2-yl)acetic acid (PubChem CID 14177089) has the molecular formula C11H11NO3 and a molecular weight of 205.21 g/mol. Its IUPAC name is 2-(1-oxo-3,4-dihydroisoquinolin-2-yl)acetic acid.

Molecular Properties

Compound Name2-(1-oxo-3,4-dihydroisoquinolin-2-yl)acetic acid
PubChem CID14177089
Molecular FormulaC11H11NO3
Molecular Weight205.21 g/mol
Exact Mass205.07
IUPAC Name2-(1-oxo-3,4-dihydroisoquinolin-2-yl)acetic acid
SMILESO=C(O)CN1CCc2ccccc2C1=O
InChIInChI=1S/C11H11NO3/c13-10(14)7-12-6-5-8-3-1-2-4-9(8)11(12)15/h1-4H,5-7H2,(H,13,14)
InChIKeyJWSUYYYSEWWBFM-UHFFFAOYSA-N
XLogP0.77
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(1-oxo-3,4-dihydroisoquinolin-2-yl)acetic acid?
The IUPAC name of 2-(1-oxo-3,4-dihydroisoquinolin-2-yl)acetic acid (CID 14177089) is 2-(1-oxo-3,4-dihydroisoquinolin-2-yl)acetic acid.
What is the SMILES notation for 2-(1-oxo-3,4-dihydroisoquinolin-2-yl)acetic acid?
The canonical SMILES for 2-(1-oxo-3,4-dihydroisoquinolin-2-yl)acetic acid is O=C(O)CN1CCc2ccccc2C1=O.
What is the InChIKey of 2-(1-oxo-3,4-dihydroisoquinolin-2-yl)acetic acid?
The InChIKey is JWSUYYYSEWWBFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3/c13-10(14)7-12-6-5-8-3-1-2-4-9(8)11(12)15/h1-4H,5-7H2,(H,13,14).
What are the key properties of 2-(1-oxo-3,4-dihydroisoquinolin-2-yl)acetic acid?
2-(1-oxo-3,4-dihydroisoquinolin-2-yl)acetic acid has a molecular weight of 205.21 g/mol, XLogP of 0.77, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-oxo-3,4-dihydroisoquinolin-2-yl)acetic acid is sourced from PubChem (CID 14177089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).