(2R)-2-(6-fluoro-1-oxoisoquinolin-2-yl)propanoic acid

C12H10FNO3 — CID 93211301

IUPAC(2R)-2-(6-fluoro-1-oxoisoquinolin-2-yl)propanoic acid
SMILESC[C@H](C(=O)O)n1ccc2cc(F)ccc2c1=O
InChIInChI=1S/C12H10FNO3/c1-7(12(16)17)14-5-4-8-6-9(13)2-3-10(8)11(14)15/h2-7H,1H3,(H,16,17)/t7-/m1/s1
InChIKeyNDVZHMYFYJNGDS-SSDOTTSWSA-N
MW235.21 g/mol
LogP1.79
Rot. Bonds2

About (2R)-2-(6-fluoro-1-oxoisoquinolin-2-yl)propanoic acid

(2R)-2-(6-fluoro-1-oxoisoquinolin-2-yl)propanoic acid (PubChem CID 93211301) has the molecular formula C12H10FNO3 and a molecular weight of 235.21 g/mol. Its IUPAC name is (2R)-2-(6-fluoro-1-oxoisoquinolin-2-yl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-(6-fluoro-1-oxoisoquinolin-2-yl)propanoic acid
PubChem CID93211301
Molecular FormulaC12H10FNO3
Molecular Weight235.21 g/mol
Exact Mass235.06
IUPAC Name(2R)-2-(6-fluoro-1-oxoisoquinolin-2-yl)propanoic acid
SMILESC[C@H](C(=O)O)n1ccc2cc(F)ccc2c1=O
InChIInChI=1S/C12H10FNO3/c1-7(12(16)17)14-5-4-8-6-9(13)2-3-10(8)11(14)15/h2-7H,1H3,(H,16,17)/t7-/m1/s1
InChIKeyNDVZHMYFYJNGDS-SSDOTTSWSA-N
XLogP1.79
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.21
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(6-fluoro-1-oxoisoquinolin-2-yl)propanoic acid?
The IUPAC name of (2R)-2-(6-fluoro-1-oxoisoquinolin-2-yl)propanoic acid (CID 93211301) is (2R)-2-(6-fluoro-1-oxoisoquinolin-2-yl)propanoic acid.
What is the SMILES notation for (2R)-2-(6-fluoro-1-oxoisoquinolin-2-yl)propanoic acid?
The canonical SMILES for (2R)-2-(6-fluoro-1-oxoisoquinolin-2-yl)propanoic acid is C[C@H](C(=O)O)n1ccc2cc(F)ccc2c1=O.
What is the InChIKey of (2R)-2-(6-fluoro-1-oxoisoquinolin-2-yl)propanoic acid?
The InChIKey is NDVZHMYFYJNGDS-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H10FNO3/c1-7(12(16)17)14-5-4-8-6-9(13)2-3-10(8)11(14)15/h2-7H,1H3,(H,16,17)/t7-/m1/s1.
What are the key properties of (2R)-2-(6-fluoro-1-oxoisoquinolin-2-yl)propanoic acid?
(2R)-2-(6-fluoro-1-oxoisoquinolin-2-yl)propanoic acid has a molecular weight of 235.21 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(6-fluoro-1-oxoisoquinolin-2-yl)propanoic acid is sourced from PubChem (CID 93211301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).