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

C12H16BrNO2 — CID 135397324

IUPACethyl 3-bromo-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate
SMILESCCOC(=O)C1=C2CCCCC2=CNC1Br
InChIInChI=1S/C12H16BrNO2/c1-2-16-12(15)10-9-6-4-3-5-8(9)7-14-11(10)13/h7,11,14H,2-6H2,1H3
InChIKeyUSCHXYAEHKKLJD-UHFFFAOYSA-N
MW286.17 g/mol
LogP2.63
Rot. Bonds2

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

ethyl 3-bromo-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate (PubChem CID 135397324) has the molecular formula C12H16BrNO2 and a molecular weight of 286.17 g/mol. Its IUPAC name is ethyl 3-bromo-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-bromo-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate
PubChem CID135397324
Molecular FormulaC12H16BrNO2
Molecular Weight286.17 g/mol
Exact Mass285.04
IUPAC Nameethyl 3-bromo-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate
SMILESCCOC(=O)C1=C2CCCCC2=CNC1Br
InChIInChI=1S/C12H16BrNO2/c1-2-16-12(15)10-9-6-4-3-5-8(9)7-14-11(10)13/h7,11,14H,2-6H2,1H3
InChIKeyUSCHXYAEHKKLJD-UHFFFAOYSA-N
XLogP2.63
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 52.63
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'}

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Related Compounds

Methyl 3-bromo-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate
CID 135394068
Ethyl 3-chloro-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate
CID 135394173
Isopropyl 3-bromo-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylate
CID 135394752
Ethyl 3-bromo-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylate
CID 135395015
tert-Butyl 3-bromo-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylate
CID 135395435
Methyl 3-bromo-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylate
CID 135396128
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 ethyl 3-bromo-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate?
The IUPAC name of ethyl 3-bromo-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate (CID 135397324) is ethyl 3-bromo-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate.
What is the SMILES notation for ethyl 3-bromo-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate?
The canonical SMILES for ethyl 3-bromo-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate is CCOC(=O)C1=C2CCCCC2=CNC1Br.
What is the InChIKey of ethyl 3-bromo-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate?
The InChIKey is USCHXYAEHKKLJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2/c1-2-16-12(15)10-9-6-4-3-5-8(9)7-14-11(10)13/h7,11,14H,2-6H2,1H3.
What are the key properties of ethyl 3-bromo-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate?
ethyl 3-bromo-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate has a molecular weight of 286.17 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate is sourced from PubChem (CID 135397324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).