6-bromo-5,8-difluoro-2-methoxyquinoline-3-carboxylic acid

C11H6BrF2NO3 — CID 165453343

IUPAC6-bromo-5,8-difluoro-2-methoxyquinoline-3-carboxylic acid
SMILESCOc1nc2c(F)cc(Br)c(F)c2cc1C(=O)O
InChIInChI=1S/C11H6BrF2NO3/c1-18-10-5(11(16)17)2-4-8(14)6(12)3-7(13)9(4)15-10/h2-3H,1H3,(H,16,17)
InChIKeyNPMXNZUSYGMAFB-UHFFFAOYSA-N
MW318.07 g/mol
LogP2.98
Rot. Bonds2

About 6-bromo-5,8-difluoro-2-methoxyquinoline-3-carboxylic acid

6-bromo-5,8-difluoro-2-methoxyquinoline-3-carboxylic acid (PubChem CID 165453343) has the molecular formula C11H6BrF2NO3 and a molecular weight of 318.07 g/mol. Its IUPAC name is 6-bromo-5,8-difluoro-2-methoxyquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-bromo-5,8-difluoro-2-methoxyquinoline-3-carboxylic acid
PubChem CID165453343
Molecular FormulaC11H6BrF2NO3
Molecular Weight318.07 g/mol
Exact Mass316.95
IUPAC Name6-bromo-5,8-difluoro-2-methoxyquinoline-3-carboxylic acid
SMILESCOc1nc2c(F)cc(Br)c(F)c2cc1C(=O)O
InChIInChI=1S/C11H6BrF2NO3/c1-18-10-5(11(16)17)2-4-8(14)6(12)3-7(13)9(4)15-10/h2-3H,1H3,(H,16,17)
InChIKeyNPMXNZUSYGMAFB-UHFFFAOYSA-N
XLogP2.98
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.07
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-5,8-difluoro-2-methoxyquinoline-3-carboxylic acid?
The IUPAC name of 6-bromo-5,8-difluoro-2-methoxyquinoline-3-carboxylic acid (CID 165453343) is 6-bromo-5,8-difluoro-2-methoxyquinoline-3-carboxylic acid.
What is the SMILES notation for 6-bromo-5,8-difluoro-2-methoxyquinoline-3-carboxylic acid?
The canonical SMILES for 6-bromo-5,8-difluoro-2-methoxyquinoline-3-carboxylic acid is COc1nc2c(F)cc(Br)c(F)c2cc1C(=O)O.
What is the InChIKey of 6-bromo-5,8-difluoro-2-methoxyquinoline-3-carboxylic acid?
The InChIKey is NPMXNZUSYGMAFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BrF2NO3/c1-18-10-5(11(16)17)2-4-8(14)6(12)3-7(13)9(4)15-10/h2-3H,1H3,(H,16,17).
What are the key properties of 6-bromo-5,8-difluoro-2-methoxyquinoline-3-carboxylic acid?
6-bromo-5,8-difluoro-2-methoxyquinoline-3-carboxylic acid has a molecular weight of 318.07 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-5,8-difluoro-2-methoxyquinoline-3-carboxylic acid is sourced from PubChem (CID 165453343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).