1-bromo-3-(2-methylpyridin-1-ium-1-yl)propan-2-ol

C9H13BrNO+ — CID 5130629

IUPAC1-bromo-3-(2-methylpyridin-1-ium-1-yl)propan-2-ol
SMILESCc1cccc[n+]1CC(O)CBr
InChIInChI=1S/C9H13BrNO/c1-8-4-2-3-5-11(8)7-9(12)6-10/h2-5,9,12H,6-7H2,1H3/q+1
InChIKeyMSLZWJPITHJKDG-UHFFFAOYSA-N
MW231.11 g/mol
LogP1.04
Rot. Bonds3

About 1-bromo-3-(2-methylpyridin-1-ium-1-yl)propan-2-ol

1-bromo-3-(2-methylpyridin-1-ium-1-yl)propan-2-ol (PubChem CID 5130629) has the molecular formula C9H13BrNO+ and a molecular weight of 231.11 g/mol. Its IUPAC name is 1-bromo-3-(2-methylpyridin-1-ium-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-bromo-3-(2-methylpyridin-1-ium-1-yl)propan-2-ol
PubChem CID5130629
Molecular FormulaC9H13BrNO+
Molecular Weight231.11 g/mol
Exact Mass230.02
IUPAC Name1-bromo-3-(2-methylpyridin-1-ium-1-yl)propan-2-ol
SMILESCc1cccc[n+]1CC(O)CBr
InChIInChI=1S/C9H13BrNO/c1-8-4-2-3-5-11(8)7-9(12)6-10/h2-5,9,12H,6-7H2,1H3/q+1
InChIKeyMSLZWJPITHJKDG-UHFFFAOYSA-N
XLogP1.04
TPSA24.11 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.11
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(2-methylpyridin-1-ium-1-yl)propan-2-ol?
The IUPAC name of 1-bromo-3-(2-methylpyridin-1-ium-1-yl)propan-2-ol (CID 5130629) is 1-bromo-3-(2-methylpyridin-1-ium-1-yl)propan-2-ol.
What is the SMILES notation for 1-bromo-3-(2-methylpyridin-1-ium-1-yl)propan-2-ol?
The canonical SMILES for 1-bromo-3-(2-methylpyridin-1-ium-1-yl)propan-2-ol is Cc1cccc[n+]1CC(O)CBr.
What is the InChIKey of 1-bromo-3-(2-methylpyridin-1-ium-1-yl)propan-2-ol?
The InChIKey is MSLZWJPITHJKDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrNO/c1-8-4-2-3-5-11(8)7-9(12)6-10/h2-5,9,12H,6-7H2,1H3/q+1.
What are the key properties of 1-bromo-3-(2-methylpyridin-1-ium-1-yl)propan-2-ol?
1-bromo-3-(2-methylpyridin-1-ium-1-yl)propan-2-ol has a molecular weight of 231.11 g/mol, XLogP of 1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(2-methylpyridin-1-ium-1-yl)propan-2-ol is sourced from PubChem (CID 5130629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).