5,6,8-trichloro-4-(ethylamino)quinoline-3-carbonitrile

C12H8Cl3N3 — CID 55045004

IUPAC5,6,8-trichloro-4-(ethylamino)quinoline-3-carbonitrile
SMILESCCNc1c(C#N)cnc2c(Cl)cc(Cl)c(Cl)c12
InChIInChI=1S/C12H8Cl3N3/c1-2-17-11-6(4-16)5-18-12-8(14)3-7(13)10(15)9(11)12/h3,5H,2H2,1H3,(H,17,18)
InChIKeyWSYCLGMCEZHJSD-UHFFFAOYSA-N
MW300.58 g/mol
LogP4.50
Rot. Bonds2

About 5,6,8-trichloro-4-(ethylamino)quinoline-3-carbonitrile

5,6,8-trichloro-4-(ethylamino)quinoline-3-carbonitrile (PubChem CID 55045004) has the molecular formula C12H8Cl3N3 and a molecular weight of 300.58 g/mol. Its IUPAC name is 5,6,8-trichloro-4-(ethylamino)quinoline-3-carbonitrile.

Molecular Properties

Compound Name5,6,8-trichloro-4-(ethylamino)quinoline-3-carbonitrile
PubChem CID55045004
Molecular FormulaC12H8Cl3N3
Molecular Weight300.58 g/mol
Exact Mass298.98
IUPAC Name5,6,8-trichloro-4-(ethylamino)quinoline-3-carbonitrile
SMILESCCNc1c(C#N)cnc2c(Cl)cc(Cl)c(Cl)c12
InChIInChI=1S/C12H8Cl3N3/c1-2-17-11-6(4-16)5-18-12-8(14)3-7(13)10(15)9(11)12/h3,5H,2H2,1H3,(H,17,18)
InChIKeyWSYCLGMCEZHJSD-UHFFFAOYSA-N
XLogP4.50
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.58
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,6,8-trichloro-4-(ethylamino)quinoline-3-carbonitrile?
The IUPAC name of 5,6,8-trichloro-4-(ethylamino)quinoline-3-carbonitrile (CID 55045004) is 5,6,8-trichloro-4-(ethylamino)quinoline-3-carbonitrile.
What is the SMILES notation for 5,6,8-trichloro-4-(ethylamino)quinoline-3-carbonitrile?
The canonical SMILES for 5,6,8-trichloro-4-(ethylamino)quinoline-3-carbonitrile is CCNc1c(C#N)cnc2c(Cl)cc(Cl)c(Cl)c12.
What is the InChIKey of 5,6,8-trichloro-4-(ethylamino)quinoline-3-carbonitrile?
The InChIKey is WSYCLGMCEZHJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl3N3/c1-2-17-11-6(4-16)5-18-12-8(14)3-7(13)10(15)9(11)12/h3,5H,2H2,1H3,(H,17,18).
What are the key properties of 5,6,8-trichloro-4-(ethylamino)quinoline-3-carbonitrile?
5,6,8-trichloro-4-(ethylamino)quinoline-3-carbonitrile has a molecular weight of 300.58 g/mol, XLogP of 4.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,8-trichloro-4-(ethylamino)quinoline-3-carbonitrile is sourced from PubChem (CID 55045004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).