methyl 6-bromo-1,2,3,4-tetrahydroquinoline-2-carboxylate

C11H12BrNO2 — CID 2757185

IUPACmethyl 6-bromo-1,2,3,4-tetrahydroquinoline-2-carboxylate
SMILESCOC(=O)C1CCc2cc(Br)ccc2N1
InChIInChI=1S/C11H12BrNO2/c1-15-11(14)10-4-2-7-6-8(12)3-5-9(7)13-10/h3,5-6,10,13H,2,4H2,1H3
InChIKeyAUAAQBWEOAMYGG-UHFFFAOYSA-N
MW270.13 g/mol
LogP2.35
Rot. Bonds1

About methyl 6-bromo-1,2,3,4-tetrahydroquinoline-2-carboxylate

methyl 6-bromo-1,2,3,4-tetrahydroquinoline-2-carboxylate (PubChem CID 2757185) has the molecular formula C11H12BrNO2 and a molecular weight of 270.13 g/mol. Its IUPAC name is methyl 6-bromo-1,2,3,4-tetrahydroquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-bromo-1,2,3,4-tetrahydroquinoline-2-carboxylate
PubChem CID2757185
Molecular FormulaC11H12BrNO2
Molecular Weight270.13 g/mol
Exact Mass269.01
IUPAC Namemethyl 6-bromo-1,2,3,4-tetrahydroquinoline-2-carboxylate
SMILESCOC(=O)C1CCc2cc(Br)ccc2N1
InChIInChI=1S/C11H12BrNO2/c1-15-11(14)10-4-2-7-6-8(12)3-5-9(7)13-10/h3,5-6,10,13H,2,4H2,1H3
InChIKeyAUAAQBWEOAMYGG-UHFFFAOYSA-N
XLogP2.35
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.13
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 6-bromo-1,2,3,4-tetrahydroquinoline-2-carboxylate?
The IUPAC name of methyl 6-bromo-1,2,3,4-tetrahydroquinoline-2-carboxylate (CID 2757185) is methyl 6-bromo-1,2,3,4-tetrahydroquinoline-2-carboxylate.
What is the SMILES notation for methyl 6-bromo-1,2,3,4-tetrahydroquinoline-2-carboxylate?
The canonical SMILES for methyl 6-bromo-1,2,3,4-tetrahydroquinoline-2-carboxylate is COC(=O)C1CCc2cc(Br)ccc2N1.
What is the InChIKey of methyl 6-bromo-1,2,3,4-tetrahydroquinoline-2-carboxylate?
The InChIKey is AUAAQBWEOAMYGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO2/c1-15-11(14)10-4-2-7-6-8(12)3-5-9(7)13-10/h3,5-6,10,13H,2,4H2,1H3.
What are the key properties of methyl 6-bromo-1,2,3,4-tetrahydroquinoline-2-carboxylate?
methyl 6-bromo-1,2,3,4-tetrahydroquinoline-2-carboxylate has a molecular weight of 270.13 g/mol, XLogP of 2.35, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-bromo-1,2,3,4-tetrahydroquinoline-2-carboxylate is sourced from PubChem (CID 2757185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).