methyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate bromide

C8H13BrNO2- — CID 5351517

IUPACmethyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate bromide
SMILESCOC(=O)C1=CCCN(C)C1.[Br-]
InChIInChI=1S/C8H13NO2.BrH/c1-9-5-3-4-7(6-9)8(10)11-2;/h4H,3,5-6H2,1-2H3;1H/p-1
InChIKeyAXOJRQLKMVSHHZ-UHFFFAOYSA-M
MW235.10 g/mol
LogP-2.57
Rot. Bonds1

About methyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate bromide

methyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate bromide (PubChem CID 5351517) has the molecular formula C8H13BrNO2- and a molecular weight of 235.10 g/mol. Its IUPAC name is methyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate bromide.

Molecular Properties

Compound Namemethyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate bromide
PubChem CID5351517
Molecular FormulaC8H13BrNO2-
Molecular Weight235.10 g/mol
Exact Mass234.01
IUPAC Namemethyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate bromide
SMILESCOC(=O)C1=CCCN(C)C1.[Br-]
InChIInChI=1S/C8H13NO2.BrH/c1-9-5-3-4-7(6-9)8(10)11-2;/h4H,3,5-6H2,1-2H3;1H/p-1
InChIKeyAXOJRQLKMVSHHZ-UHFFFAOYSA-M
XLogP-2.57
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.10
LogP ≤ 5-2.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate bromide?
The IUPAC name of methyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate bromide (CID 5351517) is methyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate bromide.
What is the SMILES notation for methyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate bromide?
The canonical SMILES for methyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate bromide is COC(=O)C1=CCCN(C)C1.[Br-].
What is the InChIKey of methyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate bromide?
The InChIKey is AXOJRQLKMVSHHZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H13NO2.BrH/c1-9-5-3-4-7(6-9)8(10)11-2;/h4H,3,5-6H2,1-2H3;1H/p-1.
What are the key properties of methyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate bromide?
methyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate bromide has a molecular weight of 235.10 g/mol, XLogP of -2.57, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate bromide is sourced from PubChem (CID 5351517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).