2-(3,8-dibromoquinolin-6-yl)oxy-2-methoxyacetic acid

C12H9Br2NO4 — CID 68715048

IUPAC2-(3,8-dibromoquinolin-6-yl)oxy-2-methoxyacetic acid
SMILESCOC(Oc1cc(Br)c2ncc(Br)cc2c1)C(=O)O
InChIInChI=1S/C12H9Br2NO4/c1-18-12(11(16)17)19-8-3-6-2-7(13)5-15-10(6)9(14)4-8/h2-5,12H,1H3,(H,16,17)
InChIKeyZZCASMWXZVQUPD-UHFFFAOYSA-N
MW391.02 g/mol
LogP3.20
Rot. Bonds4

About 2-(3,8-dibromoquinolin-6-yl)oxy-2-methoxyacetic acid

2-(3,8-dibromoquinolin-6-yl)oxy-2-methoxyacetic acid (PubChem CID 68715048) has the molecular formula C12H9Br2NO4 and a molecular weight of 391.02 g/mol. Its IUPAC name is 2-(3,8-dibromoquinolin-6-yl)oxy-2-methoxyacetic acid.

Molecular Properties

Compound Name2-(3,8-dibromoquinolin-6-yl)oxy-2-methoxyacetic acid
PubChem CID68715048
Molecular FormulaC12H9Br2NO4
Molecular Weight391.02 g/mol
Exact Mass388.89
IUPAC Name2-(3,8-dibromoquinolin-6-yl)oxy-2-methoxyacetic acid
SMILESCOC(Oc1cc(Br)c2ncc(Br)cc2c1)C(=O)O
InChIInChI=1S/C12H9Br2NO4/c1-18-12(11(16)17)19-8-3-6-2-7(13)5-15-10(6)9(14)4-8/h2-5,12H,1H3,(H,16,17)
InChIKeyZZCASMWXZVQUPD-UHFFFAOYSA-N
XLogP3.20
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.02
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,8-dibromoquinolin-6-yl)oxy-2-methoxyacetic acid?
The IUPAC name of 2-(3,8-dibromoquinolin-6-yl)oxy-2-methoxyacetic acid (CID 68715048) is 2-(3,8-dibromoquinolin-6-yl)oxy-2-methoxyacetic acid.
What is the SMILES notation for 2-(3,8-dibromoquinolin-6-yl)oxy-2-methoxyacetic acid?
The canonical SMILES for 2-(3,8-dibromoquinolin-6-yl)oxy-2-methoxyacetic acid is COC(Oc1cc(Br)c2ncc(Br)cc2c1)C(=O)O.
What is the InChIKey of 2-(3,8-dibromoquinolin-6-yl)oxy-2-methoxyacetic acid?
The InChIKey is ZZCASMWXZVQUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Br2NO4/c1-18-12(11(16)17)19-8-3-6-2-7(13)5-15-10(6)9(14)4-8/h2-5,12H,1H3,(H,16,17).
What are the key properties of 2-(3,8-dibromoquinolin-6-yl)oxy-2-methoxyacetic acid?
2-(3,8-dibromoquinolin-6-yl)oxy-2-methoxyacetic acid has a molecular weight of 391.02 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,8-dibromoquinolin-6-yl)oxy-2-methoxyacetic acid is sourced from PubChem (CID 68715048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).