1-(4-bromophenyl)-2-pyridin-1-ium-1-ylpropan-1-one;bromide;hydrate

C14H15Br2NO2 — CID 44721827

IUPAC1-(4-bromophenyl)-2-pyridin-1-ium-1-ylpropan-1-one;bromide;hydrate
SMILESCC(C(=O)c1ccc(Br)cc1)[n+]1ccccc1.O.[Br-]
InChIInChI=1S/C14H13BrNO.BrH.H2O/c1-11(16-9-3-2-4-10-16)14(17)12-5-7-13(15)8-6-12;;/h2-11H,1H3;1H;1H2/q+1;;/p-1
InChIKeyKRXNHDZEBPOWLR-UHFFFAOYSA-M
MW389.09 g/mol
LogP-0.64
Rot. Bonds3

About 1-(4-bromophenyl)-2-pyridin-1-ium-1-ylpropan-1-one;bromide;hydrate

1-(4-bromophenyl)-2-pyridin-1-ium-1-ylpropan-1-one;bromide;hydrate (PubChem CID 44721827) has the molecular formula C14H15Br2NO2 and a molecular weight of 389.09 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-pyridin-1-ium-1-ylpropan-1-one;bromide;hydrate.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-pyridin-1-ium-1-ylpropan-1-one;bromide;hydrate
PubChem CID44721827
Molecular FormulaC14H15Br2NO2
Molecular Weight389.09 g/mol
Exact Mass386.95
IUPAC Name1-(4-bromophenyl)-2-pyridin-1-ium-1-ylpropan-1-one;bromide;hydrate
SMILESCC(C(=O)c1ccc(Br)cc1)[n+]1ccccc1.O.[Br-]
InChIInChI=1S/C14H13BrNO.BrH.H2O/c1-11(16-9-3-2-4-10-16)14(17)12-5-7-13(15)8-6-12;;/h2-11H,1H3;1H;1H2/q+1;;/p-1
InChIKeyKRXNHDZEBPOWLR-UHFFFAOYSA-M
XLogP-0.64
TPSA52.45 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.09
LogP ≤ 5-0.64
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-(4-bromophenyl)-2-pyridin-1-ium-1-ylpropan-1-one;bromide;hydrate?
The IUPAC name of 1-(4-bromophenyl)-2-pyridin-1-ium-1-ylpropan-1-one;bromide;hydrate (CID 44721827) is 1-(4-bromophenyl)-2-pyridin-1-ium-1-ylpropan-1-one;bromide;hydrate.
What is the SMILES notation for 1-(4-bromophenyl)-2-pyridin-1-ium-1-ylpropan-1-one;bromide;hydrate?
The canonical SMILES for 1-(4-bromophenyl)-2-pyridin-1-ium-1-ylpropan-1-one;bromide;hydrate is CC(C(=O)c1ccc(Br)cc1)[n+]1ccccc1.O.[Br-].
What is the InChIKey of 1-(4-bromophenyl)-2-pyridin-1-ium-1-ylpropan-1-one;bromide;hydrate?
The InChIKey is KRXNHDZEBPOWLR-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H13BrNO.BrH.H2O/c1-11(16-9-3-2-4-10-16)14(17)12-5-7-13(15)8-6-12;;/h2-11H,1H3;1H;1H2/q+1;;/p-1.
What are the key properties of 1-(4-bromophenyl)-2-pyridin-1-ium-1-ylpropan-1-one;bromide;hydrate?
1-(4-bromophenyl)-2-pyridin-1-ium-1-ylpropan-1-one;bromide;hydrate has a molecular weight of 389.09 g/mol, XLogP of -0.64, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-pyridin-1-ium-1-ylpropan-1-one;bromide;hydrate is sourced from PubChem (CID 44721827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).