2-(5-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)acetic acid

C11H10FNO3 — CID 82127963

IUPAC2-(5-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)acetic acid
SMILESO=C(O)CN1CCc2c(F)cccc2C1=O
InChIInChI=1S/C11H10FNO3/c12-9-3-1-2-8-7(9)4-5-13(11(8)16)6-10(14)15/h1-3H,4-6H2,(H,14,15)
InChIKeyZMSPESITEYQZRX-UHFFFAOYSA-N
MW223.20 g/mol
LogP0.91
Rot. Bonds2

About 2-(5-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)acetic acid

2-(5-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)acetic acid (PubChem CID 82127963) has the molecular formula C11H10FNO3 and a molecular weight of 223.20 g/mol. Its IUPAC name is 2-(5-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)acetic acid.

Molecular Properties

Compound Name2-(5-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)acetic acid
PubChem CID82127963
Molecular FormulaC11H10FNO3
Molecular Weight223.20 g/mol
Exact Mass223.06
IUPAC Name2-(5-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)acetic acid
SMILESO=C(O)CN1CCc2c(F)cccc2C1=O
InChIInChI=1S/C11H10FNO3/c12-9-3-1-2-8-7(9)4-5-13(11(8)16)6-10(14)15/h1-3H,4-6H2,(H,14,15)
InChIKeyZMSPESITEYQZRX-UHFFFAOYSA-N
XLogP0.91
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.20
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(5-methyl-1-oxo-3,4-dihydroisoquinolin-2-yl)acetic acid
CID 82127421
2-(5,8-difluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)acetic acid
CID 82279707
2-(6-hydroxy-1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)acetic acid
CID 115040649
2-(7-chloro-3-oxo-1H-isoindol-2-yl)acetic acid
CID 115035224
2-(6-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-1-yl)acetic acid
CID 84629084
2-(4-fluoro-1,3-dioxoisoindol-2-yl)acetic acid
CID 130161137
2-ethyl-5-hydroxy-3,4-dihydroisoquinolin-1-one
CID 71778155
2-(7-fluoro-1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)acetic acid
CID 115041933
6-fluoro-2-methyl-1-oxo-4,5-dihydro-3H-2-benzazepine-3-carboxylic acid
CID 84628777
5-fluoro-2-piperidin-4-yl-3,4-dihydroisoquinolin-1-one
CID 175840619
2-(7-ethyl-1-oxo-3,4-dihydroisoquinolin-2-yl)acetic acid
CID 82055331
2-(4-oxo-7,8-dihydro-6H-thieno[3,2-c]azepin-5-yl)acetic acid
CID 50990565

Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)acetic acid?
The IUPAC name of 2-(5-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)acetic acid (CID 82127963) is 2-(5-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)acetic acid.
What is the SMILES notation for 2-(5-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)acetic acid?
The canonical SMILES for 2-(5-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)acetic acid is O=C(O)CN1CCc2c(F)cccc2C1=O.
What is the InChIKey of 2-(5-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)acetic acid?
The InChIKey is ZMSPESITEYQZRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FNO3/c12-9-3-1-2-8-7(9)4-5-13(11(8)16)6-10(14)15/h1-3H,4-6H2,(H,14,15).
What are the key properties of 2-(5-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)acetic acid?
2-(5-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)acetic acid has a molecular weight of 223.20 g/mol, XLogP of 0.91, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)acetic acid is sourced from PubChem (CID 82127963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).