ethyl 6-bromo-1,2,3,4-tetrahydroisoquinoline-1-carboxylate;hydrochloride

C12H15BrClNO2 — CID 53408585

IUPACethyl 6-bromo-1,2,3,4-tetrahydroisoquinoline-1-carboxylate;hydrochloride
SMILESCCOC(=O)C1NCCc2cc(Br)ccc21.Cl
InChIInChI=1S/C12H14BrNO2.ClH/c1-2-16-12(15)11-10-4-3-9(13)7-8(10)5-6-14-11;/h3-4,7,11,14H,2,5-6H2,1H3;1H
InChIKeyAKSXMAXHNGKYAS-UHFFFAOYSA-N
MW320.61 g/mol
LogP2.62
Rot. Bonds2

About ethyl 6-bromo-1,2,3,4-tetrahydroisoquinoline-1-carboxylate;hydrochloride

ethyl 6-bromo-1,2,3,4-tetrahydroisoquinoline-1-carboxylate;hydrochloride (PubChem CID 53408585) has the molecular formula C12H15BrClNO2 and a molecular weight of 320.61 g/mol. Its IUPAC name is ethyl 6-bromo-1,2,3,4-tetrahydroisoquinoline-1-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 6-bromo-1,2,3,4-tetrahydroisoquinoline-1-carboxylate;hydrochloride
PubChem CID53408585
Molecular FormulaC12H15BrClNO2
Molecular Weight320.61 g/mol
Exact Mass319.00
IUPAC Nameethyl 6-bromo-1,2,3,4-tetrahydroisoquinoline-1-carboxylate;hydrochloride
SMILESCCOC(=O)C1NCCc2cc(Br)ccc21.Cl
InChIInChI=1S/C12H14BrNO2.ClH/c1-2-16-12(15)11-10-4-3-9(13)7-8(10)5-6-14-11;/h3-4,7,11,14H,2,5-6H2,1H3;1H
InChIKeyAKSXMAXHNGKYAS-UHFFFAOYSA-N
XLogP2.62
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.61
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-1,2,3,4-tetrahydroisoquinoline-1-carboxylate;hydrochloride?
The IUPAC name of ethyl 6-bromo-1,2,3,4-tetrahydroisoquinoline-1-carboxylate;hydrochloride (CID 53408585) is ethyl 6-bromo-1,2,3,4-tetrahydroisoquinoline-1-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 6-bromo-1,2,3,4-tetrahydroisoquinoline-1-carboxylate;hydrochloride?
The canonical SMILES for ethyl 6-bromo-1,2,3,4-tetrahydroisoquinoline-1-carboxylate;hydrochloride is CCOC(=O)C1NCCc2cc(Br)ccc21.Cl.
What is the InChIKey of ethyl 6-bromo-1,2,3,4-tetrahydroisoquinoline-1-carboxylate;hydrochloride?
The InChIKey is AKSXMAXHNGKYAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO2.ClH/c1-2-16-12(15)11-10-4-3-9(13)7-8(10)5-6-14-11;/h3-4,7,11,14H,2,5-6H2,1H3;1H.
What are the key properties of ethyl 6-bromo-1,2,3,4-tetrahydroisoquinoline-1-carboxylate;hydrochloride?
ethyl 6-bromo-1,2,3,4-tetrahydroisoquinoline-1-carboxylate;hydrochloride has a molecular weight of 320.61 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-1,2,3,4-tetrahydroisoquinoline-1-carboxylate;hydrochloride is sourced from PubChem (CID 53408585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).