6-bromo-5,7-difluoro-2-propoxyquinoline-3-carboxylic acid

C13H10BrF2NO3 — CID 165450681

IUPAC6-bromo-5,7-difluoro-2-propoxyquinoline-3-carboxylic acid
SMILESCCCOc1nc2cc(F)c(Br)c(F)c2cc1C(=O)O
InChIInChI=1S/C13H10BrF2NO3/c1-2-3-20-12-7(13(18)19)4-6-9(17-12)5-8(15)10(14)11(6)16/h4-5H,2-3H2,1H3,(H,18,19)
InChIKeyJDMAXMSTDLTBJT-UHFFFAOYSA-N
MW346.13 g/mol
LogP3.76
Rot. Bonds4

About 6-bromo-5,7-difluoro-2-propoxyquinoline-3-carboxylic acid

6-bromo-5,7-difluoro-2-propoxyquinoline-3-carboxylic acid (PubChem CID 165450681) has the molecular formula C13H10BrF2NO3 and a molecular weight of 346.13 g/mol. Its IUPAC name is 6-bromo-5,7-difluoro-2-propoxyquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-bromo-5,7-difluoro-2-propoxyquinoline-3-carboxylic acid
PubChem CID165450681
Molecular FormulaC13H10BrF2NO3
Molecular Weight346.13 g/mol
Exact Mass344.98
IUPAC Name6-bromo-5,7-difluoro-2-propoxyquinoline-3-carboxylic acid
SMILESCCCOc1nc2cc(F)c(Br)c(F)c2cc1C(=O)O
InChIInChI=1S/C13H10BrF2NO3/c1-2-3-20-12-7(13(18)19)4-6-9(17-12)5-8(15)10(14)11(6)16/h4-5H,2-3H2,1H3,(H,18,19)
InChIKeyJDMAXMSTDLTBJT-UHFFFAOYSA-N
XLogP3.76
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.13
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-5,7-difluoro-2-propoxyquinoline-3-carboxylic acid?
The IUPAC name of 6-bromo-5,7-difluoro-2-propoxyquinoline-3-carboxylic acid (CID 165450681) is 6-bromo-5,7-difluoro-2-propoxyquinoline-3-carboxylic acid.
What is the SMILES notation for 6-bromo-5,7-difluoro-2-propoxyquinoline-3-carboxylic acid?
The canonical SMILES for 6-bromo-5,7-difluoro-2-propoxyquinoline-3-carboxylic acid is CCCOc1nc2cc(F)c(Br)c(F)c2cc1C(=O)O.
What is the InChIKey of 6-bromo-5,7-difluoro-2-propoxyquinoline-3-carboxylic acid?
The InChIKey is JDMAXMSTDLTBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrF2NO3/c1-2-3-20-12-7(13(18)19)4-6-9(17-12)5-8(15)10(14)11(6)16/h4-5H,2-3H2,1H3,(H,18,19).
What are the key properties of 6-bromo-5,7-difluoro-2-propoxyquinoline-3-carboxylic acid?
6-bromo-5,7-difluoro-2-propoxyquinoline-3-carboxylic acid has a molecular weight of 346.13 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-5,7-difluoro-2-propoxyquinoline-3-carboxylic acid is sourced from PubChem (CID 165450681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).