methyl 5-(2,2-dibromoethenyl)-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate

C10H13Br2NO2 — CID 10088543

IUPACmethyl 5-(2,2-dibromoethenyl)-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOC(=O)N1CC(C=C(Br)Br)=CC(C)C1
InChIInChI=1S/C10H13Br2NO2/c1-7-3-8(4-9(11)12)6-13(5-7)10(14)15-2/h3-4,7H,5-6H2,1-2H3
InChIKeyWOKLXYKOQTXKLM-UHFFFAOYSA-N
MW339.03 g/mol
LogP3.26
Rot. Bonds1

About methyl 5-(2,2-dibromoethenyl)-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate

methyl 5-(2,2-dibromoethenyl)-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 10088543) has the molecular formula C10H13Br2NO2 and a molecular weight of 339.03 g/mol. Its IUPAC name is methyl 5-(2,2-dibromoethenyl)-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2,2-dibromoethenyl)-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID10088543
Molecular FormulaC10H13Br2NO2
Molecular Weight339.03 g/mol
Exact Mass336.93
IUPAC Namemethyl 5-(2,2-dibromoethenyl)-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOC(=O)N1CC(C=C(Br)Br)=CC(C)C1
InChIInChI=1S/C10H13Br2NO2/c1-7-3-8(4-9(11)12)6-13(5-7)10(14)15-2/h3-4,7H,5-6H2,1-2H3
InChIKeyWOKLXYKOQTXKLM-UHFFFAOYSA-N
XLogP3.26
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.03
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(2,2-dibromoethenyl)-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of methyl 5-(2,2-dibromoethenyl)-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate (CID 10088543) is methyl 5-(2,2-dibromoethenyl)-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for methyl 5-(2,2-dibromoethenyl)-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for methyl 5-(2,2-dibromoethenyl)-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate is COC(=O)N1CC(C=C(Br)Br)=CC(C)C1.
What is the InChIKey of methyl 5-(2,2-dibromoethenyl)-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is WOKLXYKOQTXKLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13Br2NO2/c1-7-3-8(4-9(11)12)6-13(5-7)10(14)15-2/h3-4,7H,5-6H2,1-2H3.
What are the key properties of methyl 5-(2,2-dibromoethenyl)-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate?
methyl 5-(2,2-dibromoethenyl)-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 339.03 g/mol, XLogP of 3.26, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2,2-dibromoethenyl)-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 10088543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).