5-fluoro-8-methyl-1-oxo-2H-isoquinoline-3-carboxylic acid

C11H8FNO3 — CID 114517714

IUPAC5-fluoro-8-methyl-1-oxo-2H-isoquinoline-3-carboxylic acid
SMILESCc1ccc(F)c2cc(C(=O)O)[nH]c(=O)c12
InChIInChI=1S/C11H8FNO3/c1-5-2-3-7(12)6-4-8(11(15)16)13-10(14)9(5)6/h2-4H,1H3,(H,13,14)(H,15,16)
InChIKeyVVIRVPJRIIXHNE-UHFFFAOYSA-N
MW221.19 g/mol
LogP1.67
Rot. Bonds1

About 5-fluoro-8-methyl-1-oxo-2H-isoquinoline-3-carboxylic acid

5-fluoro-8-methyl-1-oxo-2H-isoquinoline-3-carboxylic acid (PubChem CID 114517714) has the molecular formula C11H8FNO3 and a molecular weight of 221.19 g/mol. Its IUPAC name is 5-fluoro-8-methyl-1-oxo-2H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name5-fluoro-8-methyl-1-oxo-2H-isoquinoline-3-carboxylic acid
PubChem CID114517714
Molecular FormulaC11H8FNO3
Molecular Weight221.19 g/mol
Exact Mass221.05
IUPAC Name5-fluoro-8-methyl-1-oxo-2H-isoquinoline-3-carboxylic acid
SMILESCc1ccc(F)c2cc(C(=O)O)[nH]c(=O)c12
InChIInChI=1S/C11H8FNO3/c1-5-2-3-7(12)6-4-8(11(15)16)13-10(14)9(5)6/h2-4H,1H3,(H,13,14)(H,15,16)
InChIKeyVVIRVPJRIIXHNE-UHFFFAOYSA-N
XLogP1.67
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.19
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

8-bromo-5-fluoro-1-oxo-2H-isoquinoline-3-carboxylic acid
CID 114517726
8-chloro-5-methyl-1-oxo-2H-isoquinoline-3-carboxylic acid
CID 114517698
methyl 8-chloro-5-fluoro-1-oxo-2H-isoquinoline-3-carboxylate
CID 114517685
8-fluoro-3,5-dimethyl-2H-isoquinolin-1-one
CID 114517571
7-fluoro-6-methyl-1H-indole-2-carboxylic acid
CID 22338205
4-amino-7-fluoro-1H-indole-2-carboxylic acid
CID 82401505
4-ethyl-7-fluoro-1H-indole-2-carboxylic acid
CID 132842983
6-chloro-5-methyl-1-oxo-2H-isoquinoline-3-carboxylic acid
CID 114517705
4-methoxy-5-methyl-1H-indole-2-carboxylic acid
CID 4262975
5-fluoro-6-methyl-1H-indole-2-carboxylic acid
CID 22338224
4-ethyl-5-methyl-1H-indole-2-carboxylic acid
CID 21396319
methyl 5,6-difluoro-1-oxo-2H-isoquinoline-3-carboxylate
CID 53429425

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-8-methyl-1-oxo-2H-isoquinoline-3-carboxylic acid?
The IUPAC name of 5-fluoro-8-methyl-1-oxo-2H-isoquinoline-3-carboxylic acid (CID 114517714) is 5-fluoro-8-methyl-1-oxo-2H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 5-fluoro-8-methyl-1-oxo-2H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 5-fluoro-8-methyl-1-oxo-2H-isoquinoline-3-carboxylic acid is Cc1ccc(F)c2cc(C(=O)O)[nH]c(=O)c12.
What is the InChIKey of 5-fluoro-8-methyl-1-oxo-2H-isoquinoline-3-carboxylic acid?
The InChIKey is VVIRVPJRIIXHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FNO3/c1-5-2-3-7(12)6-4-8(11(15)16)13-10(14)9(5)6/h2-4H,1H3,(H,13,14)(H,15,16).
What are the key properties of 5-fluoro-8-methyl-1-oxo-2H-isoquinoline-3-carboxylic acid?
5-fluoro-8-methyl-1-oxo-2H-isoquinoline-3-carboxylic acid has a molecular weight of 221.19 g/mol, XLogP of 1.67, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-8-methyl-1-oxo-2H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 114517714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).