2-(3-bromoquinolin-1-ium-1-yl)-1-(3,4-dihydroxyphenyl)ethanone chloride

C17H13BrClNO3 — CID 21144185

IUPAC2-(3-bromoquinolin-1-ium-1-yl)-1-(3,4-dihydroxyphenyl)ethanone chloride
SMILESO=C(C[n+]1cc(Br)cc2ccccc21)c1ccc(O)c(O)c1.[Cl-]
InChIInChI=1S/C17H12BrNO3.ClH/c18-13-7-11-3-1-2-4-14(11)19(9-13)10-17(22)12-5-6-15(20)16(21)8-12;/h1-9H,10H2,(H-,20,21,22);1H
InChIKeyPGUJZPYLIPLJNV-UHFFFAOYSA-N
MW394.65 g/mol
LogP0.19
Rot. Bonds3

About 2-(3-bromoquinolin-1-ium-1-yl)-1-(3,4-dihydroxyphenyl)ethanone chloride

2-(3-bromoquinolin-1-ium-1-yl)-1-(3,4-dihydroxyphenyl)ethanone chloride (PubChem CID 21144185) has the molecular formula C17H13BrClNO3 and a molecular weight of 394.65 g/mol. Its IUPAC name is 2-(3-bromoquinolin-1-ium-1-yl)-1-(3,4-dihydroxyphenyl)ethanone chloride.

Molecular Properties

Compound Name2-(3-bromoquinolin-1-ium-1-yl)-1-(3,4-dihydroxyphenyl)ethanone chloride
PubChem CID21144185
Molecular FormulaC17H13BrClNO3
Molecular Weight394.65 g/mol
Exact Mass392.98
IUPAC Name2-(3-bromoquinolin-1-ium-1-yl)-1-(3,4-dihydroxyphenyl)ethanone chloride
SMILESO=C(C[n+]1cc(Br)cc2ccccc21)c1ccc(O)c(O)c1.[Cl-]
InChIInChI=1S/C17H12BrNO3.ClH/c18-13-7-11-3-1-2-4-14(11)19(9-13)10-17(22)12-5-6-15(20)16(21)8-12;/h1-9H,10H2,(H-,20,21,22);1H
InChIKeyPGUJZPYLIPLJNV-UHFFFAOYSA-N
XLogP0.19
TPSA61.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.65
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dihydroxyphenyl)-2-quinoxalin-1-ium-1-ylethanone;hydrochloride
CID 168719872
1-(3,4-dihydroxyphenyl)-2-(1H-pyrrolo[2,3-b]pyridin-7-ium-7-yl)ethanone;hydrochloride
CID 168677951
1-benzyl-3-bromoquinolin-1-ium bromide
CID 24892266
1-(4-bromophenyl)-2-(6-methylquinolin-1-ium-1-yl)ethanone;hydrobromide
CID 126958166
1-(3-bromophenyl)-2-(6-methylquinolin-1-ium-1-yl)ethanone
CID 4206680
1-phenacylquinolin-1-ium-6-carboxylic acid
CID 139741398
2-phenanthridin-5-ium-5-yl-1-phenylethanone bromide
CID 11948764
1-phenyl-2-(3-quinolin-2-ylquinolin-1-ium-1-yl)ethanone bromide
CID 15353198
1-(3,4-dihydroxyphenyl)-2-sulfanylethanone
CID 168916291
[2-(3,4-dihydroxyphenyl)-2-oxoethyl]azanium
CID 168916285
1-(4-methoxyphenyl)-2-phenanthridin-5-ium-5-ylethanone
CID 134974761
1-phenacylquinolin-1-ium-3-carboxamide;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139743072

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromoquinolin-1-ium-1-yl)-1-(3,4-dihydroxyphenyl)ethanone chloride?
The IUPAC name of 2-(3-bromoquinolin-1-ium-1-yl)-1-(3,4-dihydroxyphenyl)ethanone chloride (CID 21144185) is 2-(3-bromoquinolin-1-ium-1-yl)-1-(3,4-dihydroxyphenyl)ethanone chloride.
What is the SMILES notation for 2-(3-bromoquinolin-1-ium-1-yl)-1-(3,4-dihydroxyphenyl)ethanone chloride?
The canonical SMILES for 2-(3-bromoquinolin-1-ium-1-yl)-1-(3,4-dihydroxyphenyl)ethanone chloride is O=C(C[n+]1cc(Br)cc2ccccc21)c1ccc(O)c(O)c1.[Cl-].
What is the InChIKey of 2-(3-bromoquinolin-1-ium-1-yl)-1-(3,4-dihydroxyphenyl)ethanone chloride?
The InChIKey is PGUJZPYLIPLJNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrNO3.ClH/c18-13-7-11-3-1-2-4-14(11)19(9-13)10-17(22)12-5-6-15(20)16(21)8-12;/h1-9H,10H2,(H-,20,21,22);1H.
What are the key properties of 2-(3-bromoquinolin-1-ium-1-yl)-1-(3,4-dihydroxyphenyl)ethanone chloride?
2-(3-bromoquinolin-1-ium-1-yl)-1-(3,4-dihydroxyphenyl)ethanone chloride has a molecular weight of 394.65 g/mol, XLogP of 0.19, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromoquinolin-1-ium-1-yl)-1-(3,4-dihydroxyphenyl)ethanone chloride is sourced from PubChem (CID 21144185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).