2-isoquinolin-2-ium-2-yl-1-phenylethanone bromide

C17H14BrNO — CID 2794851

IUPAC2-isoquinolin-2-ium-2-yl-1-phenylethanone bromide
SMILESO=C(C[n+]1ccc2ccccc2c1)c1ccccc1.[Br-]
InChIInChI=1S/C17H14NO.BrH/c19-17(15-7-2-1-3-8-15)13-18-11-10-14-6-4-5-9-16(14)12-18;/h1-12H,13H2;1H/q+1;/p-1
InChIKeyULPONTPMGPNKNZ-UHFFFAOYSA-M
MW328.21 g/mol
LogP0.01
Rot. Bonds3

About 2-isoquinolin-2-ium-2-yl-1-phenylethanone bromide

2-isoquinolin-2-ium-2-yl-1-phenylethanone bromide (PubChem CID 2794851) has the molecular formula C17H14BrNO and a molecular weight of 328.21 g/mol. Its IUPAC name is 2-isoquinolin-2-ium-2-yl-1-phenylethanone bromide.

Molecular Properties

Compound Name2-isoquinolin-2-ium-2-yl-1-phenylethanone bromide
PubChem CID2794851
Molecular FormulaC17H14BrNO
Molecular Weight328.21 g/mol
Exact Mass327.03
IUPAC Name2-isoquinolin-2-ium-2-yl-1-phenylethanone bromide
SMILESO=C(C[n+]1ccc2ccccc2c1)c1ccccc1.[Br-]
InChIInChI=1S/C17H14NO.BrH/c19-17(15-7-2-1-3-8-15)13-18-11-10-14-6-4-5-9-16(14)12-18;/h1-12H,13H2;1H/q+1;/p-1
InChIKeyULPONTPMGPNKNZ-UHFFFAOYSA-M
XLogP0.01
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 50.01
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 2-isoquinolin-2-ium-2-yl-1-phenylethanone bromide?
The IUPAC name of 2-isoquinolin-2-ium-2-yl-1-phenylethanone bromide (CID 2794851) is 2-isoquinolin-2-ium-2-yl-1-phenylethanone bromide.
What is the SMILES notation for 2-isoquinolin-2-ium-2-yl-1-phenylethanone bromide?
The canonical SMILES for 2-isoquinolin-2-ium-2-yl-1-phenylethanone bromide is O=C(C[n+]1ccc2ccccc2c1)c1ccccc1.[Br-].
What is the InChIKey of 2-isoquinolin-2-ium-2-yl-1-phenylethanone bromide?
The InChIKey is ULPONTPMGPNKNZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H14NO.BrH/c19-17(15-7-2-1-3-8-15)13-18-11-10-14-6-4-5-9-16(14)12-18;/h1-12H,13H2;1H/q+1;/p-1.
What are the key properties of 2-isoquinolin-2-ium-2-yl-1-phenylethanone bromide?
2-isoquinolin-2-ium-2-yl-1-phenylethanone bromide has a molecular weight of 328.21 g/mol, XLogP of 0.01, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isoquinolin-2-ium-2-yl-1-phenylethanone bromide is sourced from PubChem (CID 2794851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).