4-bromo-8-methyl-7,8-dihydroisoquinoline-1-carboxylic acid

C11H10BrNO2 — CID 129171886

IUPAC4-bromo-8-methyl-7,8-dihydroisoquinoline-1-carboxylic acid
SMILESCC1CC=Cc2c(Br)cnc(C(=O)O)c21
InChIInChI=1S/C11H10BrNO2/c1-6-3-2-4-7-8(12)5-13-10(9(6)7)11(14)15/h2,4-6H,3H2,1H3,(H,14,15)
InChIKeySBUKSIJXFXRLMT-UHFFFAOYSA-N
MW268.11 g/mol
LogP3.06
Rot. Bonds1

About 4-bromo-8-methyl-7,8-dihydroisoquinoline-1-carboxylic acid

4-bromo-8-methyl-7,8-dihydroisoquinoline-1-carboxylic acid (PubChem CID 129171886) has the molecular formula C11H10BrNO2 and a molecular weight of 268.11 g/mol. Its IUPAC name is 4-bromo-8-methyl-7,8-dihydroisoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name4-bromo-8-methyl-7,8-dihydroisoquinoline-1-carboxylic acid
PubChem CID129171886
Molecular FormulaC11H10BrNO2
Molecular Weight268.11 g/mol
Exact Mass266.99
IUPAC Name4-bromo-8-methyl-7,8-dihydroisoquinoline-1-carboxylic acid
SMILESCC1CC=Cc2c(Br)cnc(C(=O)O)c21
InChIInChI=1S/C11H10BrNO2/c1-6-3-2-4-7-8(12)5-13-10(9(6)7)11(14)15/h2,4-6H,3H2,1H3,(H,14,15)
InChIKeySBUKSIJXFXRLMT-UHFFFAOYSA-N
XLogP3.06
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.11
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-8-methyl-7,8-dihydroisoquinoline-1-carboxylic acid?
The IUPAC name of 4-bromo-8-methyl-7,8-dihydroisoquinoline-1-carboxylic acid (CID 129171886) is 4-bromo-8-methyl-7,8-dihydroisoquinoline-1-carboxylic acid.
What is the SMILES notation for 4-bromo-8-methyl-7,8-dihydroisoquinoline-1-carboxylic acid?
The canonical SMILES for 4-bromo-8-methyl-7,8-dihydroisoquinoline-1-carboxylic acid is CC1CC=Cc2c(Br)cnc(C(=O)O)c21.
What is the InChIKey of 4-bromo-8-methyl-7,8-dihydroisoquinoline-1-carboxylic acid?
The InChIKey is SBUKSIJXFXRLMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO2/c1-6-3-2-4-7-8(12)5-13-10(9(6)7)11(14)15/h2,4-6H,3H2,1H3,(H,14,15).
What are the key properties of 4-bromo-8-methyl-7,8-dihydroisoquinoline-1-carboxylic acid?
4-bromo-8-methyl-7,8-dihydroisoquinoline-1-carboxylic acid has a molecular weight of 268.11 g/mol, XLogP of 3.06, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-8-methyl-7,8-dihydroisoquinoline-1-carboxylic acid is sourced from PubChem (CID 129171886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).