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

C12H16ClNO2 — CID 135394173

IUPACethyl 3-chloro-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate
SMILESCCOC(=O)C1=C2CCCCC2=CNC1Cl
InChIInChI=1S/C12H16ClNO2/c1-2-16-12(15)10-9-6-4-3-5-8(9)7-14-11(10)13/h7,11,14H,2-6H2,1H3
InChIKeyLZAUHWIJQCVLPJ-UHFFFAOYSA-N
MW241.72 g/mol
LogP2.47
Rot. Bonds2

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

ethyl 3-chloro-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate (PubChem CID 135394173) has the molecular formula C12H16ClNO2 and a molecular weight of 241.72 g/mol. Its IUPAC name is ethyl 3-chloro-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-chloro-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate
PubChem CID135394173
Molecular FormulaC12H16ClNO2
Molecular Weight241.72 g/mol
Exact Mass241.09
IUPAC Nameethyl 3-chloro-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate
SMILESCCOC(=O)C1=C2CCCCC2=CNC1Cl
InChIInChI=1S/C12H16ClNO2/c1-2-16-12(15)10-9-6-4-3-5-8(9)7-14-11(10)13/h7,11,14H,2-6H2,1H3
InChIKeyLZAUHWIJQCVLPJ-UHFFFAOYSA-N
XLogP2.47
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 52.47
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-chloro-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate
CID 135394739
tert-Butyl 3-chloro-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate
CID 135395601
tert-Butyl 3-chloro-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylate
CID 135395862
Methyl 3-chloro-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylate
CID 135395996
Isopropyl 3-chloro-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylate
CID 135396982
Ethyl 3-bromo-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate
CID 135397324
Ethyl 3-chloro-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylate
CID 135397347
Isopropyl 3-chloro-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate
CID 137347614

Frequently Asked Questions

What is the IUPAC name of ethyl 3-chloro-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate?
The IUPAC name of ethyl 3-chloro-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate (CID 135394173) is ethyl 3-chloro-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate.
What is the SMILES notation for ethyl 3-chloro-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate?
The canonical SMILES for ethyl 3-chloro-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate is CCOC(=O)C1=C2CCCCC2=CNC1Cl.
What is the InChIKey of ethyl 3-chloro-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate?
The InChIKey is LZAUHWIJQCVLPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO2/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-chloro-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate?
ethyl 3-chloro-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate has a molecular weight of 241.72 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-chloro-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate is sourced from PubChem (CID 135394173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).