6-bromo-8-fluoro-2-methoxy-5-methylquinoline-3-carboxylic acid

C12H9BrFNO3 — CID 165453402

IUPAC6-bromo-8-fluoro-2-methoxy-5-methylquinoline-3-carboxylic acid
SMILESCOc1nc2c(F)cc(Br)c(C)c2cc1C(=O)O
InChIInChI=1S/C12H9BrFNO3/c1-5-6-3-7(12(16)17)11(18-2)15-10(6)9(14)4-8(5)13/h3-4H,1-2H3,(H,16,17)
InChIKeyPSEYEJWXQHYSSR-UHFFFAOYSA-N
MW314.11 g/mol
LogP3.15
Rot. Bonds2

About 6-bromo-8-fluoro-2-methoxy-5-methylquinoline-3-carboxylic acid

6-bromo-8-fluoro-2-methoxy-5-methylquinoline-3-carboxylic acid (PubChem CID 165453402) has the molecular formula C12H9BrFNO3 and a molecular weight of 314.11 g/mol. Its IUPAC name is 6-bromo-8-fluoro-2-methoxy-5-methylquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-bromo-8-fluoro-2-methoxy-5-methylquinoline-3-carboxylic acid
PubChem CID165453402
Molecular FormulaC12H9BrFNO3
Molecular Weight314.11 g/mol
Exact Mass312.97
IUPAC Name6-bromo-8-fluoro-2-methoxy-5-methylquinoline-3-carboxylic acid
SMILESCOc1nc2c(F)cc(Br)c(C)c2cc1C(=O)O
InChIInChI=1S/C12H9BrFNO3/c1-5-6-3-7(12(16)17)11(18-2)15-10(6)9(14)4-8(5)13/h3-4H,1-2H3,(H,16,17)
InChIKeyPSEYEJWXQHYSSR-UHFFFAOYSA-N
XLogP3.15
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.11
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-8-fluoro-2-methoxy-5-methylquinoline-3-carboxylic acid?
The IUPAC name of 6-bromo-8-fluoro-2-methoxy-5-methylquinoline-3-carboxylic acid (CID 165453402) is 6-bromo-8-fluoro-2-methoxy-5-methylquinoline-3-carboxylic acid.
What is the SMILES notation for 6-bromo-8-fluoro-2-methoxy-5-methylquinoline-3-carboxylic acid?
The canonical SMILES for 6-bromo-8-fluoro-2-methoxy-5-methylquinoline-3-carboxylic acid is COc1nc2c(F)cc(Br)c(C)c2cc1C(=O)O.
What is the InChIKey of 6-bromo-8-fluoro-2-methoxy-5-methylquinoline-3-carboxylic acid?
The InChIKey is PSEYEJWXQHYSSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrFNO3/c1-5-6-3-7(12(16)17)11(18-2)15-10(6)9(14)4-8(5)13/h3-4H,1-2H3,(H,16,17).
What are the key properties of 6-bromo-8-fluoro-2-methoxy-5-methylquinoline-3-carboxylic acid?
6-bromo-8-fluoro-2-methoxy-5-methylquinoline-3-carboxylic acid has a molecular weight of 314.11 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-8-fluoro-2-methoxy-5-methylquinoline-3-carboxylic acid is sourced from PubChem (CID 165453402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).