methyl 7-bromo-1,2,3,4-tetrahydroisoquinoline-1-carboxylate;hydrochloride

C11H13BrClNO2 — CID 138991856

IUPACmethyl 7-bromo-1,2,3,4-tetrahydroisoquinoline-1-carboxylate;hydrochloride
SMILESCOC(=O)C1NCCc2ccc(Br)cc21.Cl
InChIInChI=1S/C11H12BrNO2.ClH/c1-15-11(14)10-9-6-8(12)3-2-7(9)4-5-13-10;/h2-3,6,10,13H,4-5H2,1H3;1H
InChIKeyHEGPSNNKFCWEHJ-UHFFFAOYSA-N
MW306.59 g/mol
LogP2.23
Rot. Bonds1

About methyl 7-bromo-1,2,3,4-tetrahydroisoquinoline-1-carboxylate;hydrochloride

methyl 7-bromo-1,2,3,4-tetrahydroisoquinoline-1-carboxylate;hydrochloride (PubChem CID 138991856) has the molecular formula C11H13BrClNO2 and a molecular weight of 306.59 g/mol. Its IUPAC name is methyl 7-bromo-1,2,3,4-tetrahydroisoquinoline-1-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 7-bromo-1,2,3,4-tetrahydroisoquinoline-1-carboxylate;hydrochloride
PubChem CID138991856
Molecular FormulaC11H13BrClNO2
Molecular Weight306.59 g/mol
Exact Mass304.98
IUPAC Namemethyl 7-bromo-1,2,3,4-tetrahydroisoquinoline-1-carboxylate;hydrochloride
SMILESCOC(=O)C1NCCc2ccc(Br)cc21.Cl
InChIInChI=1S/C11H12BrNO2.ClH/c1-15-11(14)10-9-6-8(12)3-2-7(9)4-5-13-10;/h2-3,6,10,13H,4-5H2,1H3;1H
InChIKeyHEGPSNNKFCWEHJ-UHFFFAOYSA-N
XLogP2.23
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.59
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 7-bromo-1,2,3,4-tetrahydroisoquinoline-1-carboxylate;hydrochloride?
The IUPAC name of methyl 7-bromo-1,2,3,4-tetrahydroisoquinoline-1-carboxylate;hydrochloride (CID 138991856) is methyl 7-bromo-1,2,3,4-tetrahydroisoquinoline-1-carboxylate;hydrochloride.
What is the SMILES notation for methyl 7-bromo-1,2,3,4-tetrahydroisoquinoline-1-carboxylate;hydrochloride?
The canonical SMILES for methyl 7-bromo-1,2,3,4-tetrahydroisoquinoline-1-carboxylate;hydrochloride is COC(=O)C1NCCc2ccc(Br)cc21.Cl.
What is the InChIKey of methyl 7-bromo-1,2,3,4-tetrahydroisoquinoline-1-carboxylate;hydrochloride?
The InChIKey is HEGPSNNKFCWEHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO2.ClH/c1-15-11(14)10-9-6-8(12)3-2-7(9)4-5-13-10;/h2-3,6,10,13H,4-5H2,1H3;1H.
What are the key properties of methyl 7-bromo-1,2,3,4-tetrahydroisoquinoline-1-carboxylate;hydrochloride?
methyl 7-bromo-1,2,3,4-tetrahydroisoquinoline-1-carboxylate;hydrochloride has a molecular weight of 306.59 g/mol, XLogP of 2.23, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-bromo-1,2,3,4-tetrahydroisoquinoline-1-carboxylate;hydrochloride is sourced from PubChem (CID 138991856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).