4,5,8-trichloro-2-methyl-3-propan-2-ylquinoline

C13H12Cl3N — CID 55188455

IUPAC4,5,8-trichloro-2-methyl-3-propan-2-ylquinoline
SMILESCc1nc2c(Cl)ccc(Cl)c2c(Cl)c1C(C)C
InChIInChI=1S/C13H12Cl3N/c1-6(2)10-7(3)17-13-9(15)5-4-8(14)11(13)12(10)16/h4-6H,1-3H3
InChIKeyMETOEUSKGCRVNG-UHFFFAOYSA-N
MW288.61 g/mol
LogP5.63
Rot. Bonds1

About 4,5,8-trichloro-2-methyl-3-propan-2-ylquinoline

4,5,8-trichloro-2-methyl-3-propan-2-ylquinoline (PubChem CID 55188455) has the molecular formula C13H12Cl3N and a molecular weight of 288.61 g/mol. Its IUPAC name is 4,5,8-trichloro-2-methyl-3-propan-2-ylquinoline.

Molecular Properties

Compound Name4,5,8-trichloro-2-methyl-3-propan-2-ylquinoline
PubChem CID55188455
Molecular FormulaC13H12Cl3N
Molecular Weight288.61 g/mol
Exact Mass287.00
IUPAC Name4,5,8-trichloro-2-methyl-3-propan-2-ylquinoline
SMILESCc1nc2c(Cl)ccc(Cl)c2c(Cl)c1C(C)C
InChIInChI=1S/C13H12Cl3N/c1-6(2)10-7(3)17-13-9(15)5-4-8(14)11(13)12(10)16/h4-6H,1-3H3
InChIKeyMETOEUSKGCRVNG-UHFFFAOYSA-N
XLogP5.63
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.61
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4,5,8-trichloro-2-methyl-3-propan-2-ylquinoline?
The IUPAC name of 4,5,8-trichloro-2-methyl-3-propan-2-ylquinoline (CID 55188455) is 4,5,8-trichloro-2-methyl-3-propan-2-ylquinoline.
What is the SMILES notation for 4,5,8-trichloro-2-methyl-3-propan-2-ylquinoline?
The canonical SMILES for 4,5,8-trichloro-2-methyl-3-propan-2-ylquinoline is Cc1nc2c(Cl)ccc(Cl)c2c(Cl)c1C(C)C.
What is the InChIKey of 4,5,8-trichloro-2-methyl-3-propan-2-ylquinoline?
The InChIKey is METOEUSKGCRVNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl3N/c1-6(2)10-7(3)17-13-9(15)5-4-8(14)11(13)12(10)16/h4-6H,1-3H3.
What are the key properties of 4,5,8-trichloro-2-methyl-3-propan-2-ylquinoline?
4,5,8-trichloro-2-methyl-3-propan-2-ylquinoline has a molecular weight of 288.61 g/mol, XLogP of 5.63, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,8-trichloro-2-methyl-3-propan-2-ylquinoline is sourced from PubChem (CID 55188455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).