2-ethylisoquinolin-2-ium-5-ol bromide

C11H12BrNO — CID 20588

IUPAC2-ethylisoquinolin-2-ium-5-ol bromide
SMILESCC[n+]1ccc2c(O)cccc2c1.[Br-]
InChIInChI=1S/C11H11NO.BrH/c1-2-12-7-6-10-9(8-12)4-3-5-11(10)13;/h3-8H,2H2,1H3;1H
InChIKeyDGBDVEWOXFCLJE-UHFFFAOYSA-N
MW254.13 g/mol
LogP-1.14
Rot. Bonds1

About 2-ethylisoquinolin-2-ium-5-ol bromide

2-ethylisoquinolin-2-ium-5-ol bromide (PubChem CID 20588) has the molecular formula C11H12BrNO and a molecular weight of 254.13 g/mol. Its IUPAC name is 2-ethylisoquinolin-2-ium-5-ol bromide.

Molecular Properties

Compound Name2-ethylisoquinolin-2-ium-5-ol bromide
PubChem CID20588
Molecular FormulaC11H12BrNO
Molecular Weight254.13 g/mol
Exact Mass253.01
IUPAC Name2-ethylisoquinolin-2-ium-5-ol bromide
SMILESCC[n+]1ccc2c(O)cccc2c1.[Br-]
InChIInChI=1S/C11H11NO.BrH/c1-2-12-7-6-10-9(8-12)4-3-5-11(10)13;/h3-8H,2H2,1H3;1H
InChIKeyDGBDVEWOXFCLJE-UHFFFAOYSA-N
XLogP-1.14
TPSA24.11 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.13
LogP ≤ 5-1.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethylisoquinolin-2-ium-5-ol bromide?
The IUPAC name of 2-ethylisoquinolin-2-ium-5-ol bromide (CID 20588) is 2-ethylisoquinolin-2-ium-5-ol bromide.
What is the SMILES notation for 2-ethylisoquinolin-2-ium-5-ol bromide?
The canonical SMILES for 2-ethylisoquinolin-2-ium-5-ol bromide is CC[n+]1ccc2c(O)cccc2c1.[Br-].
What is the InChIKey of 2-ethylisoquinolin-2-ium-5-ol bromide?
The InChIKey is DGBDVEWOXFCLJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO.BrH/c1-2-12-7-6-10-9(8-12)4-3-5-11(10)13;/h3-8H,2H2,1H3;1H.
What are the key properties of 2-ethylisoquinolin-2-ium-5-ol bromide?
2-ethylisoquinolin-2-ium-5-ol bromide has a molecular weight of 254.13 g/mol, XLogP of -1.14, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylisoquinolin-2-ium-5-ol bromide is sourced from PubChem (CID 20588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).