4-bromo-8-propan-2-ylquinoline-3-carboxylic acid

C13H12BrNO2 — CID 97033458

IUPAC4-bromo-8-propan-2-ylquinoline-3-carboxylic acid
SMILESCC(C)c1cccc2c(Br)c(C(=O)O)cnc12
InChIInChI=1S/C13H12BrNO2/c1-7(2)8-4-3-5-9-11(14)10(13(16)17)6-15-12(8)9/h3-7H,1-2H3,(H,16,17)
InChIKeyQZVIZQHVNUISCY-UHFFFAOYSA-N
MW294.15 g/mol
LogP3.82
Rot. Bonds2

About 4-bromo-8-propan-2-ylquinoline-3-carboxylic acid

4-bromo-8-propan-2-ylquinoline-3-carboxylic acid (PubChem CID 97033458) has the molecular formula C13H12BrNO2 and a molecular weight of 294.15 g/mol. Its IUPAC name is 4-bromo-8-propan-2-ylquinoline-3-carboxylic acid.

Molecular Properties

Compound Name4-bromo-8-propan-2-ylquinoline-3-carboxylic acid
PubChem CID97033458
Molecular FormulaC13H12BrNO2
Molecular Weight294.15 g/mol
Exact Mass293.01
IUPAC Name4-bromo-8-propan-2-ylquinoline-3-carboxylic acid
SMILESCC(C)c1cccc2c(Br)c(C(=O)O)cnc12
InChIInChI=1S/C13H12BrNO2/c1-7(2)8-4-3-5-9-11(14)10(13(16)17)6-15-12(8)9/h3-7H,1-2H3,(H,16,17)
InChIKeyQZVIZQHVNUISCY-UHFFFAOYSA-N
XLogP3.82
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.15
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-8-propan-2-ylquinoline-3-carboxylic acid?
The IUPAC name of 4-bromo-8-propan-2-ylquinoline-3-carboxylic acid (CID 97033458) is 4-bromo-8-propan-2-ylquinoline-3-carboxylic acid.
What is the SMILES notation for 4-bromo-8-propan-2-ylquinoline-3-carboxylic acid?
The canonical SMILES for 4-bromo-8-propan-2-ylquinoline-3-carboxylic acid is CC(C)c1cccc2c(Br)c(C(=O)O)cnc12.
What is the InChIKey of 4-bromo-8-propan-2-ylquinoline-3-carboxylic acid?
The InChIKey is QZVIZQHVNUISCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO2/c1-7(2)8-4-3-5-9-11(14)10(13(16)17)6-15-12(8)9/h3-7H,1-2H3,(H,16,17).
What are the key properties of 4-bromo-8-propan-2-ylquinoline-3-carboxylic acid?
4-bromo-8-propan-2-ylquinoline-3-carboxylic acid has a molecular weight of 294.15 g/mol, XLogP of 3.82, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-8-propan-2-ylquinoline-3-carboxylic acid is sourced from PubChem (CID 97033458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).