5-bromo-8-chloro-4-(ethylamino)quinoline-3-carbonitrile

C12H9BrClN3 — CID 62909428

IUPAC5-bromo-8-chloro-4-(ethylamino)quinoline-3-carbonitrile
SMILESCCNc1c(C#N)cnc2c(Cl)ccc(Br)c12
InChIInChI=1S/C12H9BrClN3/c1-2-16-11-7(5-15)6-17-12-9(14)4-3-8(13)10(11)12/h3-4,6H,2H2,1H3,(H,16,17)
InChIKeyLOCVZVZYHUNZDK-UHFFFAOYSA-N
MW310.58 g/mol
LogP3.95
Rot. Bonds2

About 5-bromo-8-chloro-4-(ethylamino)quinoline-3-carbonitrile

5-bromo-8-chloro-4-(ethylamino)quinoline-3-carbonitrile (PubChem CID 62909428) has the molecular formula C12H9BrClN3 and a molecular weight of 310.58 g/mol. Its IUPAC name is 5-bromo-8-chloro-4-(ethylamino)quinoline-3-carbonitrile.

Molecular Properties

Compound Name5-bromo-8-chloro-4-(ethylamino)quinoline-3-carbonitrile
PubChem CID62909428
Molecular FormulaC12H9BrClN3
Molecular Weight310.58 g/mol
Exact Mass308.97
IUPAC Name5-bromo-8-chloro-4-(ethylamino)quinoline-3-carbonitrile
SMILESCCNc1c(C#N)cnc2c(Cl)ccc(Br)c12
InChIInChI=1S/C12H9BrClN3/c1-2-16-11-7(5-15)6-17-12-9(14)4-3-8(13)10(11)12/h3-4,6H,2H2,1H3,(H,16,17)
InChIKeyLOCVZVZYHUNZDK-UHFFFAOYSA-N
XLogP3.95
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.58
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-8-chloro-4-(ethylamino)quinoline-3-carbonitrile?
The IUPAC name of 5-bromo-8-chloro-4-(ethylamino)quinoline-3-carbonitrile (CID 62909428) is 5-bromo-8-chloro-4-(ethylamino)quinoline-3-carbonitrile.
What is the SMILES notation for 5-bromo-8-chloro-4-(ethylamino)quinoline-3-carbonitrile?
The canonical SMILES for 5-bromo-8-chloro-4-(ethylamino)quinoline-3-carbonitrile is CCNc1c(C#N)cnc2c(Cl)ccc(Br)c12.
What is the InChIKey of 5-bromo-8-chloro-4-(ethylamino)quinoline-3-carbonitrile?
The InChIKey is LOCVZVZYHUNZDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrClN3/c1-2-16-11-7(5-15)6-17-12-9(14)4-3-8(13)10(11)12/h3-4,6H,2H2,1H3,(H,16,17).
What are the key properties of 5-bromo-8-chloro-4-(ethylamino)quinoline-3-carbonitrile?
5-bromo-8-chloro-4-(ethylamino)quinoline-3-carbonitrile has a molecular weight of 310.58 g/mol, XLogP of 3.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-8-chloro-4-(ethylamino)quinoline-3-carbonitrile is sourced from PubChem (CID 62909428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).