ethyl (2S)-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylate

C12H13Cl2NO2 — CID 95990402

IUPACethyl (2S)-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylate
SMILESCCOC(=O)[C@@H]1CCc2c(Cl)cc(Cl)cc2N1
InChIInChI=1S/C12H13Cl2NO2/c1-2-17-12(16)10-4-3-8-9(14)5-7(13)6-11(8)15-10/h5-6,10,15H,2-4H2,1H3/t10-/m0/s1
InChIKeySPIOADJEWFGVJK-JTQLQIEISA-N
MW274.15 g/mol
LogP3.28
Rot. Bonds2

About ethyl (2S)-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylate

ethyl (2S)-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylate (PubChem CID 95990402) has the molecular formula C12H13Cl2NO2 and a molecular weight of 274.15 g/mol. Its IUPAC name is ethyl (2S)-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylate
PubChem CID95990402
Molecular FormulaC12H13Cl2NO2
Molecular Weight274.15 g/mol
Exact Mass273.03
IUPAC Nameethyl (2S)-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylate
SMILESCCOC(=O)[C@@H]1CCc2c(Cl)cc(Cl)cc2N1
InChIInChI=1S/C12H13Cl2NO2/c1-2-17-12(16)10-4-3-8-9(14)5-7(13)6-11(8)15-10/h5-6,10,15H,2-4H2,1H3/t10-/m0/s1
InChIKeySPIOADJEWFGVJK-JTQLQIEISA-N
XLogP3.28
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.15
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylate?
The IUPAC name of ethyl (2S)-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylate (CID 95990402) is ethyl (2S)-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylate.
What is the SMILES notation for ethyl (2S)-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylate?
The canonical SMILES for ethyl (2S)-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylate is CCOC(=O)[C@@H]1CCc2c(Cl)cc(Cl)cc2N1.
What is the InChIKey of ethyl (2S)-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylate?
The InChIKey is SPIOADJEWFGVJK-JTQLQIEISA-N. The full InChI is InChI=1S/C12H13Cl2NO2/c1-2-17-12(16)10-4-3-8-9(14)5-7(13)6-11(8)15-10/h5-6,10,15H,2-4H2,1H3/t10-/m0/s1.
What are the key properties of ethyl (2S)-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylate?
ethyl (2S)-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylate has a molecular weight of 274.15 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylate is sourced from PubChem (CID 95990402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).