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

C11H12BrNO2 — CID 83762659

IUPACmethyl 6-bromo-1,2,3,4-tetrahydroquinoline-4-carboxylate
SMILESCOC(=O)C1CCNc2ccc(Br)cc21
InChIInChI=1S/C11H12BrNO2/c1-15-11(14)8-4-5-13-10-3-2-7(12)6-9(8)10/h2-3,6,8,13H,4-5H2,1H3
InChIKeyDCQXYNDRHYFYQX-UHFFFAOYSA-N
MW270.13 g/mol
LogP2.52
Rot. Bonds1

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

methyl 6-bromo-1,2,3,4-tetrahydroquinoline-4-carboxylate (PubChem CID 83762659) 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-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-bromo-1,2,3,4-tetrahydroquinoline-4-carboxylate
PubChem CID83762659
Molecular FormulaC11H12BrNO2
Molecular Weight270.13 g/mol
Exact Mass269.01
IUPAC Namemethyl 6-bromo-1,2,3,4-tetrahydroquinoline-4-carboxylate
SMILESCOC(=O)C1CCNc2ccc(Br)cc21
InChIInChI=1S/C11H12BrNO2/c1-15-11(14)8-4-5-13-10-3-2-7(12)6-9(8)10/h2-3,6,8,13H,4-5H2,1H3
InChIKeyDCQXYNDRHYFYQX-UHFFFAOYSA-N
XLogP2.52
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 ≤ 52.52
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-4-carboxylate?
The IUPAC name of methyl 6-bromo-1,2,3,4-tetrahydroquinoline-4-carboxylate (CID 83762659) is methyl 6-bromo-1,2,3,4-tetrahydroquinoline-4-carboxylate.
What is the SMILES notation for methyl 6-bromo-1,2,3,4-tetrahydroquinoline-4-carboxylate?
The canonical SMILES for methyl 6-bromo-1,2,3,4-tetrahydroquinoline-4-carboxylate is COC(=O)C1CCNc2ccc(Br)cc21.
What is the InChIKey of methyl 6-bromo-1,2,3,4-tetrahydroquinoline-4-carboxylate?
The InChIKey is DCQXYNDRHYFYQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO2/c1-15-11(14)8-4-5-13-10-3-2-7(12)6-9(8)10/h2-3,6,8,13H,4-5H2,1H3.
What are the key properties of methyl 6-bromo-1,2,3,4-tetrahydroquinoline-4-carboxylate?
methyl 6-bromo-1,2,3,4-tetrahydroquinoline-4-carboxylate has a molecular weight of 270.13 g/mol, XLogP of 2.52, 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-4-carboxylate is sourced from PubChem (CID 83762659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).