(3R)-5-bromo-1-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid;hydrochloride

C11H13BrClNO2 — CID 156762888

IUPAC(3R)-5-bromo-1-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid;hydrochloride
SMILESCC1N[C@@H](C(=O)O)Cc2c(Br)cccc21.Cl
InChIInChI=1S/C11H12BrNO2.ClH/c1-6-7-3-2-4-9(12)8(7)5-10(13-6)11(14)15;/h2-4,6,10,13H,5H2,1H3,(H,14,15);1H/t6?,10-;/m1./s1
InChIKeyFTBZMNMNWNBIIL-JASYHVLSSA-N
MW306.59 g/mol
LogP2.53
Rot. Bonds1

About (3R)-5-bromo-1-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid;hydrochloride

(3R)-5-bromo-1-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid;hydrochloride (PubChem CID 156762888) has the molecular formula C11H13BrClNO2 and a molecular weight of 306.59 g/mol. Its IUPAC name is (3R)-5-bromo-1-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(3R)-5-bromo-1-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid;hydrochloride
PubChem CID156762888
Molecular FormulaC11H13BrClNO2
Molecular Weight306.59 g/mol
Exact Mass304.98
IUPAC Name(3R)-5-bromo-1-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid;hydrochloride
SMILESCC1N[C@@H](C(=O)O)Cc2c(Br)cccc21.Cl
InChIInChI=1S/C11H12BrNO2.ClH/c1-6-7-3-2-4-9(12)8(7)5-10(13-6)11(14)15;/h2-4,6,10,13H,5H2,1H3,(H,14,15);1H/t6?,10-;/m1./s1
InChIKeyFTBZMNMNWNBIIL-JASYHVLSSA-N
XLogP2.53
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.59
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R)-5-bromo-1-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid;hydrochloride?
The IUPAC name of (3R)-5-bromo-1-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid;hydrochloride (CID 156762888) is (3R)-5-bromo-1-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid;hydrochloride.
What is the SMILES notation for (3R)-5-bromo-1-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid;hydrochloride?
The canonical SMILES for (3R)-5-bromo-1-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid;hydrochloride is CC1N[C@@H](C(=O)O)Cc2c(Br)cccc21.Cl.
What is the InChIKey of (3R)-5-bromo-1-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid;hydrochloride?
The InChIKey is FTBZMNMNWNBIIL-JASYHVLSSA-N. The full InChI is InChI=1S/C11H12BrNO2.ClH/c1-6-7-3-2-4-9(12)8(7)5-10(13-6)11(14)15;/h2-4,6,10,13H,5H2,1H3,(H,14,15);1H/t6?,10-;/m1./s1.
What are the key properties of (3R)-5-bromo-1-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid;hydrochloride?
(3R)-5-bromo-1-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid;hydrochloride has a molecular weight of 306.59 g/mol, XLogP of 2.53, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-bromo-1-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 156762888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).