3-bromo-5-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)benzoic acid

C17H16BrNO2 — CID 102822631

IUPAC3-bromo-5-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)benzoic acid
SMILESCc1ccc2c(c1)CCCN2c1cc(Br)cc(C(=O)O)c1
InChIInChI=1S/C17H16BrNO2/c1-11-4-5-16-12(7-11)3-2-6-19(16)15-9-13(17(20)21)8-14(18)10-15/h4-5,7-10H,2-3,6H2,1H3,(H,20,21)
InChIKeyYQSUILZHSLPVSJ-UHFFFAOYSA-N
MW346.22 g/mol
LogP4.54
Rot. Bonds2

About 3-bromo-5-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)benzoic acid

3-bromo-5-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)benzoic acid (PubChem CID 102822631) has the molecular formula C17H16BrNO2 and a molecular weight of 346.22 g/mol. Its IUPAC name is 3-bromo-5-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)benzoic acid.

Molecular Properties

Compound Name3-bromo-5-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)benzoic acid
PubChem CID102822631
Molecular FormulaC17H16BrNO2
Molecular Weight346.22 g/mol
Exact Mass345.04
IUPAC Name3-bromo-5-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)benzoic acid
SMILESCc1ccc2c(c1)CCCN2c1cc(Br)cc(C(=O)O)c1
InChIInChI=1S/C17H16BrNO2/c1-11-4-5-16-12(7-11)3-2-6-19(16)15-9-13(17(20)21)8-14(18)10-15/h4-5,7-10H,2-3,6H2,1H3,(H,20,21)
InChIKeyYQSUILZHSLPVSJ-UHFFFAOYSA-N
XLogP4.54
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.22
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-4-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)benzoic acid
CID 60989148
1-(3-bromo-5-methylphenyl)-6-methoxy-3,4-dihydro-2H-quinoline;carbon dioxide
CID 161063774
4-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)benzene-1,2-diamine
CID 106750204
(1S)-1-[4-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)phenyl]ethanol
CID 63370631
N-[[4-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)phenyl]methyl]ethanamine
CID 43281290
2-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-1,3-thiazole-4-carboxylic acid
CID 80568097
5-amino-2-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)benzamide
CID 61305136
5-amino-6-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)pyridine-2-carboxylic acid
CID 114405287
4-methyl-2-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)benzonitrile
CID 63512094
1-[3-(6-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)phenyl]pyrrolidin-2-one
CID 27829776
2-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)butanoic acid
CID 43808966
5-fluoro-2-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)benzaldehyde
CID 43312932

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)benzoic acid?
The IUPAC name of 3-bromo-5-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)benzoic acid (CID 102822631) is 3-bromo-5-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)benzoic acid.
What is the SMILES notation for 3-bromo-5-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)benzoic acid?
The canonical SMILES for 3-bromo-5-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)benzoic acid is Cc1ccc2c(c1)CCCN2c1cc(Br)cc(C(=O)O)c1.
What is the InChIKey of 3-bromo-5-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)benzoic acid?
The InChIKey is YQSUILZHSLPVSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO2/c1-11-4-5-16-12(7-11)3-2-6-19(16)15-9-13(17(20)21)8-14(18)10-15/h4-5,7-10H,2-3,6H2,1H3,(H,20,21).
What are the key properties of 3-bromo-5-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)benzoic acid?
3-bromo-5-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)benzoic acid has a molecular weight of 346.22 g/mol, XLogP of 4.54, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)benzoic acid is sourced from PubChem (CID 102822631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).