2-bromo-6-propan-2-ylquinoline-4-carboxylic acid

C13H12BrNO2 — CID 82184206

IUPAC2-bromo-6-propan-2-ylquinoline-4-carboxylic acid
SMILESCC(C)c1ccc2nc(Br)cc(C(=O)O)c2c1
InChIInChI=1S/C13H12BrNO2/c1-7(2)8-3-4-11-9(5-8)10(13(16)17)6-12(14)15-11/h3-7H,1-2H3,(H,16,17)
InChIKeyLVYUXWMCSSLSCC-UHFFFAOYSA-N
MW294.15 g/mol
LogP3.82
Rot. Bonds2

About 2-bromo-6-propan-2-ylquinoline-4-carboxylic acid

2-bromo-6-propan-2-ylquinoline-4-carboxylic acid (PubChem CID 82184206) has the molecular formula C13H12BrNO2 and a molecular weight of 294.15 g/mol. Its IUPAC name is 2-bromo-6-propan-2-ylquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-bromo-6-propan-2-ylquinoline-4-carboxylic acid
PubChem CID82184206
Molecular FormulaC13H12BrNO2
Molecular Weight294.15 g/mol
Exact Mass293.01
IUPAC Name2-bromo-6-propan-2-ylquinoline-4-carboxylic acid
SMILESCC(C)c1ccc2nc(Br)cc(C(=O)O)c2c1
InChIInChI=1S/C13H12BrNO2/c1-7(2)8-3-4-11-9(5-8)10(13(16)17)6-12(14)15-11/h3-7H,1-2H3,(H,16,17)
InChIKeyLVYUXWMCSSLSCC-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

6-propan-2-yl-2-pyridin-4-ylquinoline-4-carboxylic acid
CID 3998413
2-bromo-6-fluoroquinoline-4-carboxylic acid
CID 82184190
2-bromo-6-ethylquinoline-4-carboxylic acid
CID 82184197
2-(5-methylthiophen-2-yl)-6-propan-2-ylquinoline-4-carboxylic acid
CID 4001748
2-(5-chloro-2-methoxyphenyl)-6-propan-2-ylquinoline-4-carboxylic acid
CID 3441823
N-ethyl-2-methyl-6-propan-2-ylquinoline-4-carboxamide
CID 53016185
2-bromo-7-fluoroquinoline-4-carboxylic acid
CID 82184189
4-acetamido-6-propan-2-ylquinoline-2-carboxylic acid
CID 84641744
2-methyl-4-propan-2-ylbenzoic acid
CID 22444417
2-hydroxy-5-propan-2-ylbenzoic acid
CID 12540049
2-(4-methyl-6-propan-2-ylquinolin-2-yl)sulfanylacetic acid
CID 43840423
2,6-di(propan-2-yl)quinoline-4-carbothioamide
CID 82448365

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-propan-2-ylquinoline-4-carboxylic acid?
The IUPAC name of 2-bromo-6-propan-2-ylquinoline-4-carboxylic acid (CID 82184206) is 2-bromo-6-propan-2-ylquinoline-4-carboxylic acid.
What is the SMILES notation for 2-bromo-6-propan-2-ylquinoline-4-carboxylic acid?
The canonical SMILES for 2-bromo-6-propan-2-ylquinoline-4-carboxylic acid is CC(C)c1ccc2nc(Br)cc(C(=O)O)c2c1.
What is the InChIKey of 2-bromo-6-propan-2-ylquinoline-4-carboxylic acid?
The InChIKey is LVYUXWMCSSLSCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO2/c1-7(2)8-3-4-11-9(5-8)10(13(16)17)6-12(14)15-11/h3-7H,1-2H3,(H,16,17).
What are the key properties of 2-bromo-6-propan-2-ylquinoline-4-carboxylic acid?
2-bromo-6-propan-2-ylquinoline-4-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 2-bromo-6-propan-2-ylquinoline-4-carboxylic acid is sourced from PubChem (CID 82184206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).