6-bromo-2,8-di(propan-2-yl)quinoline-4-carboxylic acid

C16H18BrNO2 — CID 82184108

IUPAC6-bromo-2,8-di(propan-2-yl)quinoline-4-carboxylic acid
SMILESCC(C)c1cc(C(=O)O)c2cc(Br)cc(C(C)C)c2n1
InChIInChI=1S/C16H18BrNO2/c1-8(2)11-5-10(17)6-12-13(16(19)20)7-14(9(3)4)18-15(11)12/h5-9H,1-4H3,(H,19,20)
InChIKeyOSDGYMNWYYLSAP-UHFFFAOYSA-N
MW336.23 g/mol
LogP4.94
Rot. Bonds3

About 6-bromo-2,8-di(propan-2-yl)quinoline-4-carboxylic acid

6-bromo-2,8-di(propan-2-yl)quinoline-4-carboxylic acid (PubChem CID 82184108) has the molecular formula C16H18BrNO2 and a molecular weight of 336.23 g/mol. Its IUPAC name is 6-bromo-2,8-di(propan-2-yl)quinoline-4-carboxylic acid.

Molecular Properties

Compound Name6-bromo-2,8-di(propan-2-yl)quinoline-4-carboxylic acid
PubChem CID82184108
Molecular FormulaC16H18BrNO2
Molecular Weight336.23 g/mol
Exact Mass335.05
IUPAC Name6-bromo-2,8-di(propan-2-yl)quinoline-4-carboxylic acid
SMILESCC(C)c1cc(C(=O)O)c2cc(Br)cc(C(C)C)c2n1
InChIInChI=1S/C16H18BrNO2/c1-8(2)11-5-10(17)6-12-13(16(19)20)7-14(9(3)4)18-15(11)12/h5-9H,1-4H3,(H,19,20)
InChIKeyOSDGYMNWYYLSAP-UHFFFAOYSA-N
XLogP4.94
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2,8-di(propan-2-yl)quinoline-4-carboxylic acid?
The IUPAC name of 6-bromo-2,8-di(propan-2-yl)quinoline-4-carboxylic acid (CID 82184108) is 6-bromo-2,8-di(propan-2-yl)quinoline-4-carboxylic acid.
What is the SMILES notation for 6-bromo-2,8-di(propan-2-yl)quinoline-4-carboxylic acid?
The canonical SMILES for 6-bromo-2,8-di(propan-2-yl)quinoline-4-carboxylic acid is CC(C)c1cc(C(=O)O)c2cc(Br)cc(C(C)C)c2n1.
What is the InChIKey of 6-bromo-2,8-di(propan-2-yl)quinoline-4-carboxylic acid?
The InChIKey is OSDGYMNWYYLSAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO2/c1-8(2)11-5-10(17)6-12-13(16(19)20)7-14(9(3)4)18-15(11)12/h5-9H,1-4H3,(H,19,20).
What are the key properties of 6-bromo-2,8-di(propan-2-yl)quinoline-4-carboxylic acid?
6-bromo-2,8-di(propan-2-yl)quinoline-4-carboxylic acid has a molecular weight of 336.23 g/mol, XLogP of 4.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2,8-di(propan-2-yl)quinoline-4-carboxylic acid is sourced from PubChem (CID 82184108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).