1-chloro-3-pyridin-1-ium-1-ylpropan-2-ol bromide

C8H11BrClNO — CID 157240599

IUPAC1-chloro-3-pyridin-1-ium-1-ylpropan-2-ol bromide
SMILESOC(CCl)C[n+]1ccccc1.[Br-]
InChIInChI=1S/C8H11ClNO.BrH/c9-6-8(11)7-10-4-2-1-3-5-10;/h1-5,8,11H,6-7H2;1H/q+1;/p-1
InChIKeyAVDYRXUQIUQDRZ-UHFFFAOYSA-M
MW252.54 g/mol
LogP-2.42
Rot. Bonds3

About 1-chloro-3-pyridin-1-ium-1-ylpropan-2-ol bromide

1-chloro-3-pyridin-1-ium-1-ylpropan-2-ol bromide (PubChem CID 157240599) has the molecular formula C8H11BrClNO and a molecular weight of 252.54 g/mol. Its IUPAC name is 1-chloro-3-pyridin-1-ium-1-ylpropan-2-ol bromide.

Molecular Properties

Compound Name1-chloro-3-pyridin-1-ium-1-ylpropan-2-ol bromide
PubChem CID157240599
Molecular FormulaC8H11BrClNO
Molecular Weight252.54 g/mol
Exact Mass250.97
IUPAC Name1-chloro-3-pyridin-1-ium-1-ylpropan-2-ol bromide
SMILESOC(CCl)C[n+]1ccccc1.[Br-]
InChIInChI=1S/C8H11ClNO.BrH/c9-6-8(11)7-10-4-2-1-3-5-10;/h1-5,8,11H,6-7H2;1H/q+1;/p-1
InChIKeyAVDYRXUQIUQDRZ-UHFFFAOYSA-M
XLogP-2.42
TPSA24.11 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.54
LogP ≤ 5-2.42
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-chloro-3-pyridin-1-ium-1-ylpropan-2-ol bromide?
The IUPAC name of 1-chloro-3-pyridin-1-ium-1-ylpropan-2-ol bromide (CID 157240599) is 1-chloro-3-pyridin-1-ium-1-ylpropan-2-ol bromide.
What is the SMILES notation for 1-chloro-3-pyridin-1-ium-1-ylpropan-2-ol bromide?
The canonical SMILES for 1-chloro-3-pyridin-1-ium-1-ylpropan-2-ol bromide is OC(CCl)C[n+]1ccccc1.[Br-].
What is the InChIKey of 1-chloro-3-pyridin-1-ium-1-ylpropan-2-ol bromide?
The InChIKey is AVDYRXUQIUQDRZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H11ClNO.BrH/c9-6-8(11)7-10-4-2-1-3-5-10;/h1-5,8,11H,6-7H2;1H/q+1;/p-1.
What are the key properties of 1-chloro-3-pyridin-1-ium-1-ylpropan-2-ol bromide?
1-chloro-3-pyridin-1-ium-1-ylpropan-2-ol bromide has a molecular weight of 252.54 g/mol, XLogP of -2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-pyridin-1-ium-1-ylpropan-2-ol bromide is sourced from PubChem (CID 157240599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).