4-(5-bromoquinolin-8-yl)-4-oxobutanenitrile

C13H9BrN2O — CID 112618104

IUPAC4-(5-bromoquinolin-8-yl)-4-oxobutanenitrile
SMILESN#CCCC(=O)c1ccc(Br)c2cccnc12
InChIInChI=1S/C13H9BrN2O/c14-11-6-5-10(12(17)4-1-7-15)13-9(11)3-2-8-16-13/h2-3,5-6,8H,1,4H2
InChIKeyZVDPIZLOUKAWHC-UHFFFAOYSA-N
MW289.13 g/mol
LogP3.48
Rot. Bonds3

About 4-(5-bromoquinolin-8-yl)-4-oxobutanenitrile

4-(5-bromoquinolin-8-yl)-4-oxobutanenitrile (PubChem CID 112618104) has the molecular formula C13H9BrN2O and a molecular weight of 289.13 g/mol. Its IUPAC name is 4-(5-bromoquinolin-8-yl)-4-oxobutanenitrile.

Molecular Properties

Compound Name4-(5-bromoquinolin-8-yl)-4-oxobutanenitrile
PubChem CID112618104
Molecular FormulaC13H9BrN2O
Molecular Weight289.13 g/mol
Exact Mass287.99
IUPAC Name4-(5-bromoquinolin-8-yl)-4-oxobutanenitrile
SMILESN#CCCC(=O)c1ccc(Br)c2cccnc12
InChIInChI=1S/C13H9BrN2O/c14-11-6-5-10(12(17)4-1-7-15)13-9(11)3-2-8-16-13/h2-3,5-6,8H,1,4H2
InChIKeyZVDPIZLOUKAWHC-UHFFFAOYSA-N
XLogP3.48
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.13
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-(5-bromoquinolin-8-yl)-4-oxobutanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-bromonaphthalen-1-yl)-3-oxopropanenitrile
CID 11832579
N-(5-bromoquinolin-8-yl)butanamide
CID 35287139
5-bromoquinolin-8-ol;nickel
CID 175092761
4-[(5-bromoquinolin-8-yl)methylamino]butanoic acid
CID 112617701
4-bromoquinoline-8-carboxylic acid
CID 71742974
2-bromo-2-(5-bromoquinolin-8-yl)acetonitrile
CID 112618353
(3R)-3-amino-3-(5-bromoquinolin-8-yl)propanamide
CID 103940793
4-(2-fluorophenyl)-4-oxobutanenitrile
CID 24723821
2-[(5-bromoquinolin-8-yl)amino]-2-oxoacetic acid
CID 22742503
6-(4-bromonaphthalen-1-yl)-6-oxohexanoic acid
CID 79596996
(E)-4-(5-bromoquinolin-8-yl)but-3-en-2-one
CID 112618552
5-bromoquinoline-8-carbonitrile;methane;5-methylquinoline-8-carbonitrile
CID 158963770

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromoquinolin-8-yl)-4-oxobutanenitrile?
The IUPAC name of 4-(5-bromoquinolin-8-yl)-4-oxobutanenitrile (CID 112618104) is 4-(5-bromoquinolin-8-yl)-4-oxobutanenitrile.
What is the SMILES notation for 4-(5-bromoquinolin-8-yl)-4-oxobutanenitrile?
The canonical SMILES for 4-(5-bromoquinolin-8-yl)-4-oxobutanenitrile is N#CCCC(=O)c1ccc(Br)c2cccnc12.
What is the InChIKey of 4-(5-bromoquinolin-8-yl)-4-oxobutanenitrile?
The InChIKey is ZVDPIZLOUKAWHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN2O/c14-11-6-5-10(12(17)4-1-7-15)13-9(11)3-2-8-16-13/h2-3,5-6,8H,1,4H2.
What are the key properties of 4-(5-bromoquinolin-8-yl)-4-oxobutanenitrile?
4-(5-bromoquinolin-8-yl)-4-oxobutanenitrile has a molecular weight of 289.13 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromoquinolin-8-yl)-4-oxobutanenitrile is sourced from PubChem (CID 112618104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).