methyl 3-bromo-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate

C11H14BrNO2 — CID 135394068

IUPACmethyl 3-bromo-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate
SMILESCOC(=O)C1=C2CCCCC2=CNC1Br
InChIInChI=1S/C11H14BrNO2/c1-15-11(14)9-8-5-3-2-4-7(8)6-13-10(9)12/h6,10,13H,2-5H2,1H3
InChIKeyJZJLGAMKFHKZKE-UHFFFAOYSA-N
MW272.14 g/mol
LogP2.24
Rot. Bonds1

About methyl 3-bromo-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate

methyl 3-bromo-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate (PubChem CID 135394068) has the molecular formula C11H14BrNO2 and a molecular weight of 272.14 g/mol. Its IUPAC name is methyl 3-bromo-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-bromo-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate
PubChem CID135394068
Molecular FormulaC11H14BrNO2
Molecular Weight272.14 g/mol
Exact Mass271.02
IUPAC Namemethyl 3-bromo-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate
SMILESCOC(=O)C1=C2CCCCC2=CNC1Br
InChIInChI=1S/C11H14BrNO2/c1-15-11(14)9-8-5-3-2-4-7(8)6-13-10(9)12/h6,10,13H,2-5H2,1H3
InChIKeyJZJLGAMKFHKZKE-UHFFFAOYSA-N
XLogP2.24
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.14
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze methyl 3-bromo-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl 3-oxo-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate
CID 119054659
Methyl 3-chloro-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate
CID 135394739
3-Bromo-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylic acid
CID 135394785
Ethyl 3-bromo-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylate
CID 135395015
Methyl 3-bromo-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylate
CID 135396128
Ethyl 3-bromo-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate
CID 135397324
Isopropyl 3-bromo-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate
CID 137347431
tert-Butyl 3-bromo-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate
CID 137347478

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate?
The IUPAC name of methyl 3-bromo-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate (CID 135394068) is methyl 3-bromo-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate.
What is the SMILES notation for methyl 3-bromo-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate?
The canonical SMILES for methyl 3-bromo-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate is COC(=O)C1=C2CCCCC2=CNC1Br.
What is the InChIKey of methyl 3-bromo-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate?
The InChIKey is JZJLGAMKFHKZKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO2/c1-15-11(14)9-8-5-3-2-4-7(8)6-13-10(9)12/h6,10,13H,2-5H2,1H3.
What are the key properties of methyl 3-bromo-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate?
methyl 3-bromo-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate has a molecular weight of 272.14 g/mol, XLogP of 2.24, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate is sourced from PubChem (CID 135394068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).