methyl 5-bromo-1-[2-(cyclohexen-1-yl)ethyl]-6-oxopyridine-3-carboxylate

C15H18BrNO3 — CID 661160

IUPACmethyl 5-bromo-1-[2-(cyclohexen-1-yl)ethyl]-6-oxopyridine-3-carboxylate
SMILESCOC(=O)c1cc(Br)c(=O)n(CCC2=CCCCC2)c1
InChIInChI=1S/C15H18BrNO3/c1-20-15(19)12-9-13(16)14(18)17(10-12)8-7-11-5-3-2-4-6-11/h5,9-10H,2-4,6-8H2,1H3
InChIKeyANUCTJVANGVDSY-UHFFFAOYSA-N
MW340.22 g/mol
LogP3.29
Rot. Bonds4

About methyl 5-bromo-1-[2-(cyclohexen-1-yl)ethyl]-6-oxopyridine-3-carboxylate

methyl 5-bromo-1-[2-(cyclohexen-1-yl)ethyl]-6-oxopyridine-3-carboxylate (PubChem CID 661160) has the molecular formula C15H18BrNO3 and a molecular weight of 340.22 g/mol. Its IUPAC name is methyl 5-bromo-1-[2-(cyclohexen-1-yl)ethyl]-6-oxopyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-1-[2-(cyclohexen-1-yl)ethyl]-6-oxopyridine-3-carboxylate
PubChem CID661160
Molecular FormulaC15H18BrNO3
Molecular Weight340.22 g/mol
Exact Mass339.05
IUPAC Namemethyl 5-bromo-1-[2-(cyclohexen-1-yl)ethyl]-6-oxopyridine-3-carboxylate
SMILESCOC(=O)c1cc(Br)c(=O)n(CCC2=CCCCC2)c1
InChIInChI=1S/C15H18BrNO3/c1-20-15(19)12-9-13(16)14(18)17(10-12)8-7-11-5-3-2-4-6-11/h5,9-10H,2-4,6-8H2,1H3
InChIKeyANUCTJVANGVDSY-UHFFFAOYSA-N
XLogP3.29
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.22
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Methyl 5-bromo-1-(2-methylpropyl)-6-oxo-1,6-dihydropyridine-3-carboxylate
CID 660987
Methyl 5-bromo-6-oxo-1-(2-(piperidin-1-yl)ethyl)-1,6-dihydropyridine-3-carboxylate
CID 661158
Methyl 1-cyclohexyl-6-oxo-1,6-dihydro-3-pyridinecarboxylate
CID 15946190
Methyl 5-bromo-1-cyclopentyl-6-oxo-1,6-dihydropyridine-3-carboxylate
CID 15946267
5-Bromo-1-cyclohexylmethyl-2-methyl-6-oxo-1,6-dihydro-pyridine-3-carboxylic acid methyl ester
CID 68297142
Methyl 5-bromo-1-ethyl-6-oxopyridine-3-carboxylate
CID 170972652
Dimethyl 1,1'-(butane-1,4-diyl)bis(5-bromo-6-oxo-1,6-dihydropyridine-3-carboxylate)
CID 1914547
Methyl 5-bromo-6-oxo-1-prop-2-enylpyridine-3-carboxylate
CID 15946066
Methyl 5-bromo-1-cyclohexyl-6-oxopyridine-3-carboxylate
CID 15946195
Methyl 3-bromo-4-oxo-6,7,8,9-tetrahydroquinolizine-1-carboxylate
CID 117272659
methyl 3-bromo-4-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxylate
CID 117272678

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-1-[2-(cyclohexen-1-yl)ethyl]-6-oxopyridine-3-carboxylate?
The IUPAC name of methyl 5-bromo-1-[2-(cyclohexen-1-yl)ethyl]-6-oxopyridine-3-carboxylate (CID 661160) is methyl 5-bromo-1-[2-(cyclohexen-1-yl)ethyl]-6-oxopyridine-3-carboxylate.
What is the SMILES notation for methyl 5-bromo-1-[2-(cyclohexen-1-yl)ethyl]-6-oxopyridine-3-carboxylate?
The canonical SMILES for methyl 5-bromo-1-[2-(cyclohexen-1-yl)ethyl]-6-oxopyridine-3-carboxylate is COC(=O)c1cc(Br)c(=O)n(CCC2=CCCCC2)c1.
What is the InChIKey of methyl 5-bromo-1-[2-(cyclohexen-1-yl)ethyl]-6-oxopyridine-3-carboxylate?
The InChIKey is ANUCTJVANGVDSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO3/c1-20-15(19)12-9-13(16)14(18)17(10-12)8-7-11-5-3-2-4-6-11/h5,9-10H,2-4,6-8H2,1H3.
What are the key properties of methyl 5-bromo-1-[2-(cyclohexen-1-yl)ethyl]-6-oxopyridine-3-carboxylate?
methyl 5-bromo-1-[2-(cyclohexen-1-yl)ethyl]-6-oxopyridine-3-carboxylate has a molecular weight of 340.22 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-1-[2-(cyclohexen-1-yl)ethyl]-6-oxopyridine-3-carboxylate is sourced from PubChem (CID 661160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).