(8-bromo-3-hydroxy-6-methoxyquinolin-2-yl)methanediol

C11H10BrNO4 — CID 91090670

IUPAC(8-bromo-3-hydroxy-6-methoxyquinolin-2-yl)methanediol
SMILESCOc1cc(Br)c2nc(C(O)O)c(O)cc2c1
InChIInChI=1S/C11H10BrNO4/c1-17-6-2-5-3-8(14)10(11(15)16)13-9(5)7(12)4-6/h2-4,11,14-16H,1H3
InChIKeyTXUUNJCNHDIPKG-UHFFFAOYSA-N
MW300.11 g/mol
LogP1.69
Rot. Bonds2

About (8-bromo-3-hydroxy-6-methoxyquinolin-2-yl)methanediol

(8-bromo-3-hydroxy-6-methoxyquinolin-2-yl)methanediol (PubChem CID 91090670) has the molecular formula C11H10BrNO4 and a molecular weight of 300.11 g/mol. Its IUPAC name is (8-bromo-3-hydroxy-6-methoxyquinolin-2-yl)methanediol.

Molecular Properties

Compound Name(8-bromo-3-hydroxy-6-methoxyquinolin-2-yl)methanediol
PubChem CID91090670
Molecular FormulaC11H10BrNO4
Molecular Weight300.11 g/mol
Exact Mass298.98
IUPAC Name(8-bromo-3-hydroxy-6-methoxyquinolin-2-yl)methanediol
SMILESCOc1cc(Br)c2nc(C(O)O)c(O)cc2c1
InChIInChI=1S/C11H10BrNO4/c1-17-6-2-5-3-8(14)10(11(15)16)13-9(5)7(12)4-6/h2-4,11,14-16H,1H3
InChIKeyTXUUNJCNHDIPKG-UHFFFAOYSA-N
XLogP1.69
TPSA82.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.11
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 (8-bromo-3-hydroxy-6-methoxyquinolin-2-yl)methanediol?
The IUPAC name of (8-bromo-3-hydroxy-6-methoxyquinolin-2-yl)methanediol (CID 91090670) is (8-bromo-3-hydroxy-6-methoxyquinolin-2-yl)methanediol.
What is the SMILES notation for (8-bromo-3-hydroxy-6-methoxyquinolin-2-yl)methanediol?
The canonical SMILES for (8-bromo-3-hydroxy-6-methoxyquinolin-2-yl)methanediol is COc1cc(Br)c2nc(C(O)O)c(O)cc2c1.
What is the InChIKey of (8-bromo-3-hydroxy-6-methoxyquinolin-2-yl)methanediol?
The InChIKey is TXUUNJCNHDIPKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO4/c1-17-6-2-5-3-8(14)10(11(15)16)13-9(5)7(12)4-6/h2-4,11,14-16H,1H3.
What are the key properties of (8-bromo-3-hydroxy-6-methoxyquinolin-2-yl)methanediol?
(8-bromo-3-hydroxy-6-methoxyquinolin-2-yl)methanediol has a molecular weight of 300.11 g/mol, XLogP of 1.69, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8-bromo-3-hydroxy-6-methoxyquinolin-2-yl)methanediol is sourced from PubChem (CID 91090670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).