1-pyridin-1-ium-1-ylpropan-2-one bromide

C8H10BrNO — CID 3084277

IUPAC1-pyridin-1-ium-1-ylpropan-2-one bromide
SMILESCC(=O)C[n+]1ccccc1.[Br-]
InChIInChI=1S/C8H10NO.BrH/c1-8(10)7-9-5-3-2-4-6-9;/h2-6H,7H2,1H3;1H/q+1;/p-1
InChIKeyRBFIDROZWYVUGX-UHFFFAOYSA-M
MW216.08 g/mol
LogP-2.43
Rot. Bonds2

About 1-pyridin-1-ium-1-ylpropan-2-one bromide

1-pyridin-1-ium-1-ylpropan-2-one bromide (PubChem CID 3084277) has the molecular formula C8H10BrNO and a molecular weight of 216.08 g/mol. Its IUPAC name is 1-pyridin-1-ium-1-ylpropan-2-one bromide.

Molecular Properties

Compound Name1-pyridin-1-ium-1-ylpropan-2-one bromide
PubChem CID3084277
Molecular FormulaC8H10BrNO
Molecular Weight216.08 g/mol
Exact Mass214.99
IUPAC Name1-pyridin-1-ium-1-ylpropan-2-one bromide
SMILESCC(=O)C[n+]1ccccc1.[Br-]
InChIInChI=1S/C8H10NO.BrH/c1-8(10)7-9-5-3-2-4-6-9;/h2-6H,7H2,1H3;1H/q+1;/p-1
InChIKeyRBFIDROZWYVUGX-UHFFFAOYSA-M
XLogP-2.43
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.08
LogP ≤ 5-2.43
H-Bond Donors ≤ 50
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 1-pyridin-1-ium-1-ylpropan-2-one bromide?
The IUPAC name of 1-pyridin-1-ium-1-ylpropan-2-one bromide (CID 3084277) is 1-pyridin-1-ium-1-ylpropan-2-one bromide.
What is the SMILES notation for 1-pyridin-1-ium-1-ylpropan-2-one bromide?
The canonical SMILES for 1-pyridin-1-ium-1-ylpropan-2-one bromide is CC(=O)C[n+]1ccccc1.[Br-].
What is the InChIKey of 1-pyridin-1-ium-1-ylpropan-2-one bromide?
The InChIKey is RBFIDROZWYVUGX-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H10NO.BrH/c1-8(10)7-9-5-3-2-4-6-9;/h2-6H,7H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-pyridin-1-ium-1-ylpropan-2-one bromide?
1-pyridin-1-ium-1-ylpropan-2-one bromide has a molecular weight of 216.08 g/mol, XLogP of -2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyridin-1-ium-1-ylpropan-2-one bromide is sourced from PubChem (CID 3084277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).