3-bromoquinolin-6-ol;methyl 2-(3-bromoquinolin-6-yl)oxyacetate

C21H16Br2N2O4 — CID 68737172

IUPAC3-bromoquinolin-6-ol;methyl 2-(3-bromoquinolin-6-yl)oxyacetate
SMILESCOC(=O)COc1ccc2ncc(Br)cc2c1.Oc1ccc2ncc(Br)cc2c1
InChIInChI=1S/C12H10BrNO3.C9H6BrNO/c1-16-12(15)7-17-10-2-3-11-8(5-10)4-9(13)6-14-11;10-7-3-6-4-8(12)1-2-9(6)11-5-7/h2-6H,7H2,1H3;1-5,12H
InChIKeyLZZLCWWQSSIYGE-UHFFFAOYSA-N
MW520.18 g/mol
LogP5.25
Rot. Bonds3

About 3-bromoquinolin-6-ol;methyl 2-(3-bromoquinolin-6-yl)oxyacetate

3-bromoquinolin-6-ol;methyl 2-(3-bromoquinolin-6-yl)oxyacetate (PubChem CID 68737172) has the molecular formula C21H16Br2N2O4 and a molecular weight of 520.18 g/mol. Its IUPAC name is 3-bromoquinolin-6-ol;methyl 2-(3-bromoquinolin-6-yl)oxyacetate.

Molecular Properties

Compound Name3-bromoquinolin-6-ol;methyl 2-(3-bromoquinolin-6-yl)oxyacetate
PubChem CID68737172
Molecular FormulaC21H16Br2N2O4
Molecular Weight520.18 g/mol
Exact Mass517.95
IUPAC Name3-bromoquinolin-6-ol;methyl 2-(3-bromoquinolin-6-yl)oxyacetate
SMILESCOC(=O)COc1ccc2ncc(Br)cc2c1.Oc1ccc2ncc(Br)cc2c1
InChIInChI=1S/C12H10BrNO3.C9H6BrNO/c1-16-12(15)7-17-10-2-3-11-8(5-10)4-9(13)6-14-11;10-7-3-6-4-8(12)1-2-9(6)11-5-7/h2-6H,7H2,1H3;1-5,12H
InChIKeyLZZLCWWQSSIYGE-UHFFFAOYSA-N
XLogP5.25
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.18
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-bromoquinolin-6-ol;methyl 2-(3-bromoquinolin-6-yl)oxyacetate?
The IUPAC name of 3-bromoquinolin-6-ol;methyl 2-(3-bromoquinolin-6-yl)oxyacetate (CID 68737172) is 3-bromoquinolin-6-ol;methyl 2-(3-bromoquinolin-6-yl)oxyacetate.
What is the SMILES notation for 3-bromoquinolin-6-ol;methyl 2-(3-bromoquinolin-6-yl)oxyacetate?
The canonical SMILES for 3-bromoquinolin-6-ol;methyl 2-(3-bromoquinolin-6-yl)oxyacetate is COC(=O)COc1ccc2ncc(Br)cc2c1.Oc1ccc2ncc(Br)cc2c1.
What is the InChIKey of 3-bromoquinolin-6-ol;methyl 2-(3-bromoquinolin-6-yl)oxyacetate?
The InChIKey is LZZLCWWQSSIYGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO3.C9H6BrNO/c1-16-12(15)7-17-10-2-3-11-8(5-10)4-9(13)6-14-11;10-7-3-6-4-8(12)1-2-9(6)11-5-7/h2-6H,7H2,1H3;1-5,12H.
What are the key properties of 3-bromoquinolin-6-ol;methyl 2-(3-bromoquinolin-6-yl)oxyacetate?
3-bromoquinolin-6-ol;methyl 2-(3-bromoquinolin-6-yl)oxyacetate has a molecular weight of 520.18 g/mol, XLogP of 5.25, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromoquinolin-6-ol;methyl 2-(3-bromoquinolin-6-yl)oxyacetate is sourced from PubChem (CID 68737172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).