quinolizin-5-ium-1,2-diol bromide

C9H8BrNO2 — CID 595046

IUPACquinolizin-5-ium-1,2-diol bromide
SMILESOc1cc[n+]2ccccc2c1O.[Br-]
InChIInChI=1S/C9H7NO2.BrH/c11-8-4-6-10-5-2-1-3-7(10)9(8)12;/h1-6,12H;1H
InChIKeyIGNYZACYQPAROL-UHFFFAOYSA-N
MW242.07 g/mol
LogP-2.16
Rot. Bonds

About quinolizin-5-ium-1,2-diol bromide

quinolizin-5-ium-1,2-diol bromide (PubChem CID 595046) has the molecular formula C9H8BrNO2 and a molecular weight of 242.07 g/mol. Its IUPAC name is quinolizin-5-ium-1,2-diol bromide.

Molecular Properties

Compound Namequinolizin-5-ium-1,2-diol bromide
PubChem CID595046
Molecular FormulaC9H8BrNO2
Molecular Weight242.07 g/mol
Exact Mass240.97
IUPAC Namequinolizin-5-ium-1,2-diol bromide
SMILESOc1cc[n+]2ccccc2c1O.[Br-]
InChIInChI=1S/C9H7NO2.BrH/c11-8-4-6-10-5-2-1-3-7(10)9(8)12;/h1-6,12H;1H
InChIKeyIGNYZACYQPAROL-UHFFFAOYSA-N
XLogP-2.16
TPSA44.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.07
LogP ≤ 5-2.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 quinolizin-5-ium-1,2-diol bromide?
The IUPAC name of quinolizin-5-ium-1,2-diol bromide (CID 595046) is quinolizin-5-ium-1,2-diol bromide.
What is the SMILES notation for quinolizin-5-ium-1,2-diol bromide?
The canonical SMILES for quinolizin-5-ium-1,2-diol bromide is Oc1cc[n+]2ccccc2c1O.[Br-].
What is the InChIKey of quinolizin-5-ium-1,2-diol bromide?
The InChIKey is IGNYZACYQPAROL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO2.BrH/c11-8-4-6-10-5-2-1-3-7(10)9(8)12;/h1-6,12H;1H.
What are the key properties of quinolizin-5-ium-1,2-diol bromide?
quinolizin-5-ium-1,2-diol bromide has a molecular weight of 242.07 g/mol, XLogP of -2.16, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for quinolizin-5-ium-1,2-diol bromide is sourced from PubChem (CID 595046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).