2-[6-(bromomethyl)quinolin-2-yl]benzoic acid

C17H12BrNO2 — CID 11078378

IUPAC2-[6-(bromomethyl)quinolin-2-yl]benzoic acid
SMILESO=C(O)c1ccccc1-c1ccc2cc(CBr)ccc2n1
InChIInChI=1S/C17H12BrNO2/c18-10-11-5-7-15-12(9-11)6-8-16(19-15)13-3-1-2-4-14(13)17(20)21/h1-9H,10H2,(H,20,21)
InChIKeyLGNLSQQYBFDGPT-UHFFFAOYSA-N
MW342.19 g/mol
LogP4.49
Rot. Bonds3

About 2-[6-(bromomethyl)quinolin-2-yl]benzoic acid

2-[6-(bromomethyl)quinolin-2-yl]benzoic acid (PubChem CID 11078378) has the molecular formula C17H12BrNO2 and a molecular weight of 342.19 g/mol. Its IUPAC name is 2-[6-(bromomethyl)quinolin-2-yl]benzoic acid.

Molecular Properties

Compound Name2-[6-(bromomethyl)quinolin-2-yl]benzoic acid
PubChem CID11078378
Molecular FormulaC17H12BrNO2
Molecular Weight342.19 g/mol
Exact Mass341.01
IUPAC Name2-[6-(bromomethyl)quinolin-2-yl]benzoic acid
SMILESO=C(O)c1ccccc1-c1ccc2cc(CBr)ccc2n1
InChIInChI=1S/C17H12BrNO2/c18-10-11-5-7-15-12(9-11)6-8-16(19-15)13-3-1-2-4-14(13)17(20)21/h1-9H,10H2,(H,20,21)
InChIKeyLGNLSQQYBFDGPT-UHFFFAOYSA-N
XLogP4.49
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.19
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(bromomethyl)quinolin-2-yl]benzoic acid?
The IUPAC name of 2-[6-(bromomethyl)quinolin-2-yl]benzoic acid (CID 11078378) is 2-[6-(bromomethyl)quinolin-2-yl]benzoic acid.
What is the SMILES notation for 2-[6-(bromomethyl)quinolin-2-yl]benzoic acid?
The canonical SMILES for 2-[6-(bromomethyl)quinolin-2-yl]benzoic acid is O=C(O)c1ccccc1-c1ccc2cc(CBr)ccc2n1.
What is the InChIKey of 2-[6-(bromomethyl)quinolin-2-yl]benzoic acid?
The InChIKey is LGNLSQQYBFDGPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrNO2/c18-10-11-5-7-15-12(9-11)6-8-16(19-15)13-3-1-2-4-14(13)17(20)21/h1-9H,10H2,(H,20,21).
What are the key properties of 2-[6-(bromomethyl)quinolin-2-yl]benzoic acid?
2-[6-(bromomethyl)quinolin-2-yl]benzoic acid has a molecular weight of 342.19 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(bromomethyl)quinolin-2-yl]benzoic acid is sourced from PubChem (CID 11078378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).