methyl 3-bromo-4-oxo-6,7,8,9-tetrahydroquinolizine-1-carboxylate

C11H12BrNO3 — CID 117272659

IUPACmethyl 3-bromo-4-oxo-6,7,8,9-tetrahydroquinolizine-1-carboxylate
SMILESCOC(=O)c1cc(Br)c(=O)n2c1CCCC2
InChIInChI=1S/C11H12BrNO3/c1-16-11(15)7-6-8(12)10(14)13-5-3-2-4-9(7)13/h6H,2-5H2,1H3
InChIKeyLONSQPBLGZJVSH-UHFFFAOYSA-N
MW286.12 g/mol
LogP1.73
Rot. Bonds1

About methyl 3-bromo-4-oxo-6,7,8,9-tetrahydroquinolizine-1-carboxylate

methyl 3-bromo-4-oxo-6,7,8,9-tetrahydroquinolizine-1-carboxylate (PubChem CID 117272659) has the molecular formula C11H12BrNO3 and a molecular weight of 286.12 g/mol. Its IUPAC name is methyl 3-bromo-4-oxo-6,7,8,9-tetrahydroquinolizine-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-bromo-4-oxo-6,7,8,9-tetrahydroquinolizine-1-carboxylate
PubChem CID117272659
Molecular FormulaC11H12BrNO3
Molecular Weight286.12 g/mol
Exact Mass285.00
IUPAC Namemethyl 3-bromo-4-oxo-6,7,8,9-tetrahydroquinolizine-1-carboxylate
SMILESCOC(=O)c1cc(Br)c(=O)n2c1CCCC2
InChIInChI=1S/C11H12BrNO3/c1-16-11(15)7-6-8(12)10(14)13-5-3-2-4-9(7)13/h6H,2-5H2,1H3
InChIKeyLONSQPBLGZJVSH-UHFFFAOYSA-N
XLogP1.73
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.12
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-oxo-6,7,8,9-tetrahydroquinolizine-1-carboxylate?
The IUPAC name of methyl 3-bromo-4-oxo-6,7,8,9-tetrahydroquinolizine-1-carboxylate (CID 117272659) is methyl 3-bromo-4-oxo-6,7,8,9-tetrahydroquinolizine-1-carboxylate.
What is the SMILES notation for methyl 3-bromo-4-oxo-6,7,8,9-tetrahydroquinolizine-1-carboxylate?
The canonical SMILES for methyl 3-bromo-4-oxo-6,7,8,9-tetrahydroquinolizine-1-carboxylate is COC(=O)c1cc(Br)c(=O)n2c1CCCC2.
What is the InChIKey of methyl 3-bromo-4-oxo-6,7,8,9-tetrahydroquinolizine-1-carboxylate?
The InChIKey is LONSQPBLGZJVSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO3/c1-16-11(15)7-6-8(12)10(14)13-5-3-2-4-9(7)13/h6H,2-5H2,1H3.
What are the key properties of methyl 3-bromo-4-oxo-6,7,8,9-tetrahydroquinolizine-1-carboxylate?
methyl 3-bromo-4-oxo-6,7,8,9-tetrahydroquinolizine-1-carboxylate has a molecular weight of 286.12 g/mol, XLogP of 1.73, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-oxo-6,7,8,9-tetrahydroquinolizine-1-carboxylate is sourced from PubChem (CID 117272659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).