1-(3-bromoquinolin-6-yl)-2-(3-chlorophenyl)ethane-1,2-dione

C17H9BrClNO2 — CID 146662076

IUPAC1-(3-bromoquinolin-6-yl)-2-(3-chlorophenyl)ethane-1,2-dione
SMILESO=C(C(=O)c1ccc2ncc(Br)cc2c1)c1cccc(Cl)c1
InChIInChI=1S/C17H9BrClNO2/c18-13-7-12-6-11(4-5-15(12)20-9-13)17(22)16(21)10-2-1-3-14(19)8-10/h1-9H
InChIKeyMWNJPKNEFUBCIU-UHFFFAOYSA-N
MW374.62 g/mol
LogP4.72
Rot. Bonds3

About 1-(3-bromoquinolin-6-yl)-2-(3-chlorophenyl)ethane-1,2-dione

1-(3-bromoquinolin-6-yl)-2-(3-chlorophenyl)ethane-1,2-dione (PubChem CID 146662076) has the molecular formula C17H9BrClNO2 and a molecular weight of 374.62 g/mol. Its IUPAC name is 1-(3-bromoquinolin-6-yl)-2-(3-chlorophenyl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(3-bromoquinolin-6-yl)-2-(3-chlorophenyl)ethane-1,2-dione
PubChem CID146662076
Molecular FormulaC17H9BrClNO2
Molecular Weight374.62 g/mol
Exact Mass372.95
IUPAC Name1-(3-bromoquinolin-6-yl)-2-(3-chlorophenyl)ethane-1,2-dione
SMILESO=C(C(=O)c1ccc2ncc(Br)cc2c1)c1cccc(Cl)c1
InChIInChI=1S/C17H9BrClNO2/c18-13-7-12-6-11(4-5-15(12)20-9-13)17(22)16(21)10-2-1-3-14(19)8-10/h1-9H
InChIKeyMWNJPKNEFUBCIU-UHFFFAOYSA-N
XLogP4.72
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.62
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-(3-bromoquinolin-6-yl)-2-(5-chloro-2,4-difluorophenyl)ethane-1,2-dione
CID 146662051
6-chloroquinoline-3-carboxylic acid
CID 14241492
2-(3-bromoquinolin-6-yl)-1-(5-chloro-2-fluorophenyl)ethanone
CID 146661981
3-chloro-N-quinolin-3-ylbenzamide
CID 3284385
2-(3-bromoquinolin-6-yl)acetic acid
CID 59320341
(3-chlorophenyl)-(6-piperazin-1-ylquinolin-3-yl)methanone
CID 69346649
2-chloro-1-(3-chlorophenyl)prop-2-en-1-one
CID 23626689
4-(3-bromoquinoline-6-carbonyl)-N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide
CID 166336613
3-bromoquinoline;hydrobromide
CID 70190019
1-(2-acetylphenyl)-2-(3-chlorophenyl)ethane-1,2-dione
CID 141466088
(3-chlorophenyl)-(1-methylpyrazol-4-yl)methanone
CID 43161643
1-(3-bromophenyl)-2-(2-chloro-4-pyridinyl)ethane-1,2-dione
CID 86621740

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromoquinolin-6-yl)-2-(3-chlorophenyl)ethane-1,2-dione?
The IUPAC name of 1-(3-bromoquinolin-6-yl)-2-(3-chlorophenyl)ethane-1,2-dione (CID 146662076) is 1-(3-bromoquinolin-6-yl)-2-(3-chlorophenyl)ethane-1,2-dione.
What is the SMILES notation for 1-(3-bromoquinolin-6-yl)-2-(3-chlorophenyl)ethane-1,2-dione?
The canonical SMILES for 1-(3-bromoquinolin-6-yl)-2-(3-chlorophenyl)ethane-1,2-dione is O=C(C(=O)c1ccc2ncc(Br)cc2c1)c1cccc(Cl)c1.
What is the InChIKey of 1-(3-bromoquinolin-6-yl)-2-(3-chlorophenyl)ethane-1,2-dione?
The InChIKey is MWNJPKNEFUBCIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9BrClNO2/c18-13-7-12-6-11(4-5-15(12)20-9-13)17(22)16(21)10-2-1-3-14(19)8-10/h1-9H.
What are the key properties of 1-(3-bromoquinolin-6-yl)-2-(3-chlorophenyl)ethane-1,2-dione?
1-(3-bromoquinolin-6-yl)-2-(3-chlorophenyl)ethane-1,2-dione has a molecular weight of 374.62 g/mol, XLogP of 4.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromoquinolin-6-yl)-2-(3-chlorophenyl)ethane-1,2-dione is sourced from PubChem (CID 146662076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).