2-(3-bromoquinolin-1-ium-1-yl)-1-phenylethanone bromide

C17H13Br2NO — CID 2841003

IUPAC2-(3-bromoquinolin-1-ium-1-yl)-1-phenylethanone bromide
SMILESO=C(C[n+]1cc(Br)cc2ccccc21)c1ccccc1.[Br-]
InChIInChI=1S/C17H13BrNO.BrH/c18-15-10-14-8-4-5-9-16(14)19(11-15)12-17(20)13-6-2-1-3-7-13;/h1-11H,12H2;1H/q+1;/p-1
InChIKeyUBAMKXXAJHMJEE-UHFFFAOYSA-M
MW407.11 g/mol
LogP0.78
Rot. Bonds3

About 2-(3-bromoquinolin-1-ium-1-yl)-1-phenylethanone bromide

2-(3-bromoquinolin-1-ium-1-yl)-1-phenylethanone bromide (PubChem CID 2841003) has the molecular formula C17H13Br2NO and a molecular weight of 407.11 g/mol. Its IUPAC name is 2-(3-bromoquinolin-1-ium-1-yl)-1-phenylethanone bromide.

Molecular Properties

Compound Name2-(3-bromoquinolin-1-ium-1-yl)-1-phenylethanone bromide
PubChem CID2841003
Molecular FormulaC17H13Br2NO
Molecular Weight407.11 g/mol
Exact Mass404.94
IUPAC Name2-(3-bromoquinolin-1-ium-1-yl)-1-phenylethanone bromide
SMILESO=C(C[n+]1cc(Br)cc2ccccc21)c1ccccc1.[Br-]
InChIInChI=1S/C17H13BrNO.BrH/c18-15-10-14-8-4-5-9-16(14)19(11-15)12-17(20)13-6-2-1-3-7-13;/h1-11H,12H2;1H/q+1;/p-1
InChIKeyUBAMKXXAJHMJEE-UHFFFAOYSA-M
XLogP0.78
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.11
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromoquinolin-1-ium-1-yl)-1-phenylethanone bromide?
The IUPAC name of 2-(3-bromoquinolin-1-ium-1-yl)-1-phenylethanone bromide (CID 2841003) is 2-(3-bromoquinolin-1-ium-1-yl)-1-phenylethanone bromide.
What is the SMILES notation for 2-(3-bromoquinolin-1-ium-1-yl)-1-phenylethanone bromide?
The canonical SMILES for 2-(3-bromoquinolin-1-ium-1-yl)-1-phenylethanone bromide is O=C(C[n+]1cc(Br)cc2ccccc21)c1ccccc1.[Br-].
What is the InChIKey of 2-(3-bromoquinolin-1-ium-1-yl)-1-phenylethanone bromide?
The InChIKey is UBAMKXXAJHMJEE-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H13BrNO.BrH/c18-15-10-14-8-4-5-9-16(14)19(11-15)12-17(20)13-6-2-1-3-7-13;/h1-11H,12H2;1H/q+1;/p-1.
What are the key properties of 2-(3-bromoquinolin-1-ium-1-yl)-1-phenylethanone bromide?
2-(3-bromoquinolin-1-ium-1-yl)-1-phenylethanone bromide has a molecular weight of 407.11 g/mol, XLogP of 0.78, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromoquinolin-1-ium-1-yl)-1-phenylethanone bromide is sourced from PubChem (CID 2841003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).