2-(4-bromophenyl)-6-chloroquinoline-4-carboxylic acid

C16H9BrClNO2 — CID 1038445

IUPAC2-(4-bromophenyl)-6-chloroquinoline-4-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(Br)cc2)nc2ccc(Cl)cc12
InChIInChI=1S/C16H9BrClNO2/c17-10-3-1-9(2-4-10)15-8-13(16(20)21)12-7-11(18)5-6-14(12)19-15/h1-8H,(H,20,21)
InChIKeyLCUJVPKQAPUUAQ-UHFFFAOYSA-N
MW362.61 g/mol
LogP5.02
Rot. Bonds2

About 2-(4-bromophenyl)-6-chloroquinoline-4-carboxylic acid

2-(4-bromophenyl)-6-chloroquinoline-4-carboxylic acid (PubChem CID 1038445) has the molecular formula C16H9BrClNO2 and a molecular weight of 362.61 g/mol. Its IUPAC name is 2-(4-bromophenyl)-6-chloroquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-(4-bromophenyl)-6-chloroquinoline-4-carboxylic acid
PubChem CID1038445
Molecular FormulaC16H9BrClNO2
Molecular Weight362.61 g/mol
Exact Mass360.95
IUPAC Name2-(4-bromophenyl)-6-chloroquinoline-4-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(Br)cc2)nc2ccc(Cl)cc12
InChIInChI=1S/C16H9BrClNO2/c17-10-3-1-9(2-4-10)15-8-13(16(20)21)12-7-11(18)5-6-14(12)19-15/h1-8H,(H,20,21)
InChIKeyLCUJVPKQAPUUAQ-UHFFFAOYSA-N
XLogP5.02
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.61
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-6-chloroquinoline-4-carboxylic acid?
The IUPAC name of 2-(4-bromophenyl)-6-chloroquinoline-4-carboxylic acid (CID 1038445) is 2-(4-bromophenyl)-6-chloroquinoline-4-carboxylic acid.
What is the SMILES notation for 2-(4-bromophenyl)-6-chloroquinoline-4-carboxylic acid?
The canonical SMILES for 2-(4-bromophenyl)-6-chloroquinoline-4-carboxylic acid is O=C(O)c1cc(-c2ccc(Br)cc2)nc2ccc(Cl)cc12.
What is the InChIKey of 2-(4-bromophenyl)-6-chloroquinoline-4-carboxylic acid?
The InChIKey is LCUJVPKQAPUUAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9BrClNO2/c17-10-3-1-9(2-4-10)15-8-13(16(20)21)12-7-11(18)5-6-14(12)19-15/h1-8H,(H,20,21).
What are the key properties of 2-(4-bromophenyl)-6-chloroquinoline-4-carboxylic acid?
2-(4-bromophenyl)-6-chloroquinoline-4-carboxylic acid has a molecular weight of 362.61 g/mol, XLogP of 5.02, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-6-chloroquinoline-4-carboxylic acid is sourced from PubChem (CID 1038445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).