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

C17H16BrNO2 — CID 63535829

IUPAC4-bromo-2-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)benzoic acid
SMILESCC1Cc2ccccc2N(c2cc(Br)ccc2C(=O)O)C1
InChIInChI=1S/C17H16BrNO2/c1-11-8-12-4-2-3-5-15(12)19(10-11)16-9-13(18)6-7-14(16)17(20)21/h2-7,9,11H,8,10H2,1H3,(H,20,21)
InChIKeyAJVAOCSEHXTNTI-UHFFFAOYSA-N
MW346.22 g/mol
LogP4.48
Rot. Bonds2

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

4-bromo-2-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)benzoic acid (PubChem CID 63535829) has the molecular formula C17H16BrNO2 and a molecular weight of 346.22 g/mol. Its IUPAC name is 4-bromo-2-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)benzoic acid.

Molecular Properties

Compound Name4-bromo-2-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)benzoic acid
PubChem CID63535829
Molecular FormulaC17H16BrNO2
Molecular Weight346.22 g/mol
Exact Mass345.04
IUPAC Name4-bromo-2-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)benzoic acid
SMILESCC1Cc2ccccc2N(c2cc(Br)ccc2C(=O)O)C1
InChIInChI=1S/C17H16BrNO2/c1-11-8-12-4-2-3-5-15(12)19(10-11)16-9-13(18)6-7-14(16)17(20)21/h2-7,9,11H,8,10H2,1H3,(H,20,21)
InChIKeyAJVAOCSEHXTNTI-UHFFFAOYSA-N
XLogP4.48
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 ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)benzoic acid?
The IUPAC name of 4-bromo-2-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)benzoic acid (CID 63535829) is 4-bromo-2-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)benzoic acid.
What is the SMILES notation for 4-bromo-2-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)benzoic acid?
The canonical SMILES for 4-bromo-2-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)benzoic acid is CC1Cc2ccccc2N(c2cc(Br)ccc2C(=O)O)C1.
What is the InChIKey of 4-bromo-2-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)benzoic acid?
The InChIKey is AJVAOCSEHXTNTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO2/c1-11-8-12-4-2-3-5-15(12)19(10-11)16-9-13(18)6-7-14(16)17(20)21/h2-7,9,11H,8,10H2,1H3,(H,20,21).
What are the key properties of 4-bromo-2-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)benzoic acid?
4-bromo-2-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)benzoic acid has a molecular weight of 346.22 g/mol, XLogP of 4.48, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)benzoic acid is sourced from PubChem (CID 63535829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).