3-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-carboxylic acid bromide

C7H12BrNO2 — CID 23047530

IUPAC3-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-carboxylic acid bromide
SMILESCC1C=C(C(=O)O)C[NH2+]C1.[Br-]
InChIInChI=1S/C7H11NO2.BrH/c1-5-2-6(7(9)10)4-8-3-5;/h2,5,8H,3-4H2,1H3,(H,9,10);1H
InChIKeyOOHONUHJIPFSDA-UHFFFAOYSA-N
MW222.08 g/mol
LogP-3.79
Rot. Bonds1

About 3-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-carboxylic acid bromide

3-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-carboxylic acid bromide (PubChem CID 23047530) has the molecular formula C7H12BrNO2 and a molecular weight of 222.08 g/mol. Its IUPAC name is 3-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-carboxylic acid bromide.

Molecular Properties

Compound Name3-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-carboxylic acid bromide
PubChem CID23047530
Molecular FormulaC7H12BrNO2
Molecular Weight222.08 g/mol
Exact Mass221.01
IUPAC Name3-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-carboxylic acid bromide
SMILESCC1C=C(C(=O)O)C[NH2+]C1.[Br-]
InChIInChI=1S/C7H11NO2.BrH/c1-5-2-6(7(9)10)4-8-3-5;/h2,5,8H,3-4H2,1H3,(H,9,10);1H
InChIKeyOOHONUHJIPFSDA-UHFFFAOYSA-N
XLogP-3.79
TPSA53.91 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.08
LogP ≤ 5-3.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-carboxylic acid bromide?
The IUPAC name of 3-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-carboxylic acid bromide (CID 23047530) is 3-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-carboxylic acid bromide.
What is the SMILES notation for 3-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-carboxylic acid bromide?
The canonical SMILES for 3-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-carboxylic acid bromide is CC1C=C(C(=O)O)C[NH2+]C1.[Br-].
What is the InChIKey of 3-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-carboxylic acid bromide?
The InChIKey is OOHONUHJIPFSDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO2.BrH/c1-5-2-6(7(9)10)4-8-3-5;/h2,5,8H,3-4H2,1H3,(H,9,10);1H.
What are the key properties of 3-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-carboxylic acid bromide?
3-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-carboxylic acid bromide has a molecular weight of 222.08 g/mol, XLogP of -3.79, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-carboxylic acid bromide is sourced from PubChem (CID 23047530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).