2-(7-bromoisoquinolin-2-ium-2-yl)-1-phenylethanone

C17H13BrNO+ — CID 139739325

IUPAC2-(7-bromoisoquinolin-2-ium-2-yl)-1-phenylethanone
SMILESO=C(C[n+]1ccc2ccc(Br)cc2c1)c1ccccc1
InChIInChI=1S/C17H13BrNO/c18-16-7-6-13-8-9-19(11-15(13)10-16)12-17(20)14-4-2-1-3-5-14/h1-11H,12H2/q+1
InChIKeyTWCZEFAHIQXPTQ-UHFFFAOYSA-N
MW327.20 g/mol
LogP3.77
Rot. Bonds3

About 2-(7-bromoisoquinolin-2-ium-2-yl)-1-phenylethanone

2-(7-bromoisoquinolin-2-ium-2-yl)-1-phenylethanone (PubChem CID 139739325) has the molecular formula C17H13BrNO+ and a molecular weight of 327.20 g/mol. Its IUPAC name is 2-(7-bromoisoquinolin-2-ium-2-yl)-1-phenylethanone.

Molecular Properties

Compound Name2-(7-bromoisoquinolin-2-ium-2-yl)-1-phenylethanone
PubChem CID139739325
Molecular FormulaC17H13BrNO+
Molecular Weight327.20 g/mol
Exact Mass326.02
IUPAC Name2-(7-bromoisoquinolin-2-ium-2-yl)-1-phenylethanone
SMILESO=C(C[n+]1ccc2ccc(Br)cc2c1)c1ccccc1
InChIInChI=1S/C17H13BrNO/c18-16-7-6-13-8-9-19(11-15(13)10-16)12-17(20)14-4-2-1-3-5-14/h1-11H,12H2/q+1
InChIKeyTWCZEFAHIQXPTQ-UHFFFAOYSA-N
XLogP3.77
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.20
LogP ≤ 53.77
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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Related Compounds

2-phenacylisoquinolin-2-ium-6-carboxylic acid
CID 139739963
2-phenacylisoquinolin-2-ium-6-carbonitrile
CID 139739537
1-(4-bromophenyl)-2-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanone;hydrobromide
CID 126959386
2-(3-acetylpyridin-1-ium-1-yl)-1-(4-bromophenyl)ethanone
CID 3694919
2-isoquinolin-2-ium-2-yl-1-(3-nitrophenyl)ethanone;hydrobromide
CID 126957896
azane;1-phenyl-2-pyridin-1-ium-1-ylethanone
CID 175247210
tris(1-phenyl-2-pyridin-1-ium-1-ylethanone);tribromide
CID 174706488
2-(3-acetylpyridin-1-ium-1-yl)-1-(4-bromophenyl)ethanone;hydrobromide
CID 126958713
1-(5-bromothiophen-2-yl)-2-isoquinolin-2-ium-2-ylethanone bromide
CID 139234275
2-amino-1-(1-phenacylpyridin-1-ium-4-yl)ethanone
CID 170860195
2-isoquinolin-2-ium-2-yl-1-[4-(trifluoromethyl)phenyl]ethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139740464
2-(3-chloropyridin-1-ium-1-yl)-1-phenylethanone;hydrobromide
CID 126959206

Frequently Asked Questions

What is the IUPAC name of 2-(7-bromoisoquinolin-2-ium-2-yl)-1-phenylethanone?
The IUPAC name of 2-(7-bromoisoquinolin-2-ium-2-yl)-1-phenylethanone (CID 139739325) is 2-(7-bromoisoquinolin-2-ium-2-yl)-1-phenylethanone.
What is the SMILES notation for 2-(7-bromoisoquinolin-2-ium-2-yl)-1-phenylethanone?
The canonical SMILES for 2-(7-bromoisoquinolin-2-ium-2-yl)-1-phenylethanone is O=C(C[n+]1ccc2ccc(Br)cc2c1)c1ccccc1.
What is the InChIKey of 2-(7-bromoisoquinolin-2-ium-2-yl)-1-phenylethanone?
The InChIKey is TWCZEFAHIQXPTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrNO/c18-16-7-6-13-8-9-19(11-15(13)10-16)12-17(20)14-4-2-1-3-5-14/h1-11H,12H2/q+1.
What are the key properties of 2-(7-bromoisoquinolin-2-ium-2-yl)-1-phenylethanone?
2-(7-bromoisoquinolin-2-ium-2-yl)-1-phenylethanone has a molecular weight of 327.20 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bromoisoquinolin-2-ium-2-yl)-1-phenylethanone is sourced from PubChem (CID 139739325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).