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

C7H12NO2+ — CID 4684920

IUPAC1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-carboxylic acid
SMILESC[NH+]1CCC=C(C(=O)O)C1
InChIInChI=1S/C7H11NO2/c1-8-4-2-3-6(5-8)7(9)10/h3H,2,4-5H2,1H3,(H,9,10)/p+1
InChIKeyDNJFTXKSFAMXQF-UHFFFAOYSA-O
MW142.18 g/mol
LogP-1.08
Rot. Bonds1

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

1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-carboxylic acid (PubChem CID 4684920) has the molecular formula C7H12NO2+ and a molecular weight of 142.18 g/mol. Its IUPAC name is 1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-carboxylic acid.

Molecular Properties

Compound Name1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-carboxylic acid
PubChem CID4684920
Molecular FormulaC7H12NO2+
Molecular Weight142.18 g/mol
Exact Mass142.09
IUPAC Name1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-carboxylic acid
SMILESC[NH+]1CCC=C(C(=O)O)C1
InChIInChI=1S/C7H11NO2/c1-8-4-2-3-6(5-8)7(9)10/h3H,2,4-5H2,1H3,(H,9,10)/p+1
InChIKeyDNJFTXKSFAMXQF-UHFFFAOYSA-O
XLogP-1.08
TPSA41.74 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.18
LogP ≤ 5-1.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-carboxylic acid?
The IUPAC name of 1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-carboxylic acid (CID 4684920) is 1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-carboxylic acid.
What is the SMILES notation for 1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-carboxylic acid?
The canonical SMILES for 1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-carboxylic acid is C[NH+]1CCC=C(C(=O)O)C1.
What is the InChIKey of 1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-carboxylic acid?
The InChIKey is DNJFTXKSFAMXQF-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H11NO2/c1-8-4-2-3-6(5-8)7(9)10/h3H,2,4-5H2,1H3,(H,9,10)/p+1.
What are the key properties of 1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-carboxylic acid?
1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-carboxylic acid has a molecular weight of 142.18 g/mol, XLogP of -1.08, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-carboxylic acid is sourced from PubChem (CID 4684920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).