4-(4-bromo-3-methylanilino)quinoline-3-carbonitrile

C17H12BrN3 — CID 43668947

IUPAC4-(4-bromo-3-methylanilino)quinoline-3-carbonitrile
SMILESCc1cc(Nc2c(C#N)cnc3ccccc23)ccc1Br
InChIInChI=1S/C17H12BrN3/c1-11-8-13(6-7-15(11)18)21-17-12(9-19)10-20-16-5-3-2-4-14(16)17/h2-8,10H,1H3,(H,20,21)
InChIKeyCOSYDQYQMBGMLW-UHFFFAOYSA-N
MW338.21 g/mol
LogP4.92
Rot. Bonds2

About 4-(4-bromo-3-methylanilino)quinoline-3-carbonitrile

4-(4-bromo-3-methylanilino)quinoline-3-carbonitrile (PubChem CID 43668947) has the molecular formula C17H12BrN3 and a molecular weight of 338.21 g/mol. Its IUPAC name is 4-(4-bromo-3-methylanilino)quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(4-bromo-3-methylanilino)quinoline-3-carbonitrile
PubChem CID43668947
Molecular FormulaC17H12BrN3
Molecular Weight338.21 g/mol
Exact Mass337.02
IUPAC Name4-(4-bromo-3-methylanilino)quinoline-3-carbonitrile
SMILESCc1cc(Nc2c(C#N)cnc3ccccc23)ccc1Br
InChIInChI=1S/C17H12BrN3/c1-11-8-13(6-7-15(11)18)21-17-12(9-19)10-20-16-5-3-2-4-14(16)17/h2-8,10H,1H3,(H,20,21)
InChIKeyCOSYDQYQMBGMLW-UHFFFAOYSA-N
XLogP4.92
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.21
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-fluoro-4-methylanilino)quinoline-3-carbonitrile
CID 43669035
4-(2-bromo-4-methylanilino)quinoline-3-carbonitrile
CID 43668917
4-(2-methylanilino)quinoline-3-carbonitrile
CID 10015424
4-(4-methylsulfanylanilino)quinoline-3-carbonitrile
CID 43668938
4-(2-bromo-5-fluoroanilino)quinoline-3-carbonitrile
CID 107635350
4-(4-ethoxyanilino)quinoline-3-carbonitrile
CID 50768656
4-(methylamino)quinoline-3-carbonitrile
CID 43668892
4-(4-chloro-2-methylanilino)quinoline-3-carbonitrile
CID 43669095
4-(3-bromo-4-methylanilino)-6-fluoro-1,7-naphthyridine-3-carbonitrile
CID 69180814
4-(2-chloro-5-methylanilino)quinoline-3-carbonitrile
CID 107635172
5-amino-2-(4-bromo-3-methylanilino)pyridine-3-carbonitrile
CID 54938559
7-bromo-4-(4-phenoxyanilino)quinoline-3-carbonitrile
CID 23437881

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-3-methylanilino)quinoline-3-carbonitrile?
The IUPAC name of 4-(4-bromo-3-methylanilino)quinoline-3-carbonitrile (CID 43668947) is 4-(4-bromo-3-methylanilino)quinoline-3-carbonitrile.
What is the SMILES notation for 4-(4-bromo-3-methylanilino)quinoline-3-carbonitrile?
The canonical SMILES for 4-(4-bromo-3-methylanilino)quinoline-3-carbonitrile is Cc1cc(Nc2c(C#N)cnc3ccccc23)ccc1Br.
What is the InChIKey of 4-(4-bromo-3-methylanilino)quinoline-3-carbonitrile?
The InChIKey is COSYDQYQMBGMLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrN3/c1-11-8-13(6-7-15(11)18)21-17-12(9-19)10-20-16-5-3-2-4-14(16)17/h2-8,10H,1H3,(H,20,21).
What are the key properties of 4-(4-bromo-3-methylanilino)quinoline-3-carbonitrile?
4-(4-bromo-3-methylanilino)quinoline-3-carbonitrile has a molecular weight of 338.21 g/mol, XLogP of 4.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-3-methylanilino)quinoline-3-carbonitrile is sourced from PubChem (CID 43668947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).