2-(3-bromopyridin-1-ium-1-yl)-N-(1-phenylethyl)acetamide

C15H16BrN2O+ — CID 4599989

IUPAC2-(3-bromopyridin-1-ium-1-yl)-N-(1-phenylethyl)acetamide
SMILESCC(NC(=O)C[n+]1cccc(Br)c1)c1ccccc1
InChIInChI=1S/C15H15BrN2O/c1-12(13-6-3-2-4-7-13)17-15(19)11-18-9-5-8-14(16)10-18/h2-10,12H,11H2,1H3/p+1
InChIKeyHFKFPIBGRHYAPC-UHFFFAOYSA-O
MW320.21 g/mol
LogP2.61
Rot. Bonds4

About 2-(3-bromopyridin-1-ium-1-yl)-N-(1-phenylethyl)acetamide

2-(3-bromopyridin-1-ium-1-yl)-N-(1-phenylethyl)acetamide (PubChem CID 4599989) has the molecular formula C15H16BrN2O+ and a molecular weight of 320.21 g/mol. Its IUPAC name is 2-(3-bromopyridin-1-ium-1-yl)-N-(1-phenylethyl)acetamide.

Molecular Properties

Compound Name2-(3-bromopyridin-1-ium-1-yl)-N-(1-phenylethyl)acetamide
PubChem CID4599989
Molecular FormulaC15H16BrN2O+
Molecular Weight320.21 g/mol
Exact Mass319.04
IUPAC Name2-(3-bromopyridin-1-ium-1-yl)-N-(1-phenylethyl)acetamide
SMILESCC(NC(=O)C[n+]1cccc(Br)c1)c1ccccc1
InChIInChI=1S/C15H15BrN2O/c1-12(13-6-3-2-4-7-13)17-15(19)11-18-9-5-8-14(16)10-18/h2-10,12H,11H2,1H3/p+1
InChIKeyHFKFPIBGRHYAPC-UHFFFAOYSA-O
XLogP2.61
TPSA32.98 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.21
LogP ≤ 52.61
H-Bond Donors ≤ 51
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 2-(3-bromopyridin-1-ium-1-yl)-N-(1-phenylethyl)acetamide?
The IUPAC name of 2-(3-bromopyridin-1-ium-1-yl)-N-(1-phenylethyl)acetamide (CID 4599989) is 2-(3-bromopyridin-1-ium-1-yl)-N-(1-phenylethyl)acetamide.
What is the SMILES notation for 2-(3-bromopyridin-1-ium-1-yl)-N-(1-phenylethyl)acetamide?
The canonical SMILES for 2-(3-bromopyridin-1-ium-1-yl)-N-(1-phenylethyl)acetamide is CC(NC(=O)C[n+]1cccc(Br)c1)c1ccccc1.
What is the InChIKey of 2-(3-bromopyridin-1-ium-1-yl)-N-(1-phenylethyl)acetamide?
The InChIKey is HFKFPIBGRHYAPC-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H15BrN2O/c1-12(13-6-3-2-4-7-13)17-15(19)11-18-9-5-8-14(16)10-18/h2-10,12H,11H2,1H3/p+1.
What are the key properties of 2-(3-bromopyridin-1-ium-1-yl)-N-(1-phenylethyl)acetamide?
2-(3-bromopyridin-1-ium-1-yl)-N-(1-phenylethyl)acetamide has a molecular weight of 320.21 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromopyridin-1-ium-1-yl)-N-(1-phenylethyl)acetamide is sourced from PubChem (CID 4599989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).