5-(3-methylphenyl)-1,2,3,6-tetrahydropyridine-4-carboxylic acid

C13H15NO2 — CID 105471112

IUPAC5-(3-methylphenyl)-1,2,3,6-tetrahydropyridine-4-carboxylic acid
SMILESCc1cccc(C2=C(C(=O)O)CCNC2)c1
InChIInChI=1S/C13H15NO2/c1-9-3-2-4-10(7-9)12-8-14-6-5-11(12)13(15)16/h2-4,7,14H,5-6,8H2,1H3,(H,15,16)
InChIKeyTXQOOPPGNYXNCQ-UHFFFAOYSA-N
MW217.27 g/mol
LogP1.83
Rot. Bonds2

About 5-(3-methylphenyl)-1,2,3,6-tetrahydropyridine-4-carboxylic acid

5-(3-methylphenyl)-1,2,3,6-tetrahydropyridine-4-carboxylic acid (PubChem CID 105471112) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 5-(3-methylphenyl)-1,2,3,6-tetrahydropyridine-4-carboxylic acid.

Molecular Properties

Compound Name5-(3-methylphenyl)-1,2,3,6-tetrahydropyridine-4-carboxylic acid
PubChem CID105471112
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name5-(3-methylphenyl)-1,2,3,6-tetrahydropyridine-4-carboxylic acid
SMILESCc1cccc(C2=C(C(=O)O)CCNC2)c1
InChIInChI=1S/C13H15NO2/c1-9-3-2-4-10(7-9)12-8-14-6-5-11(12)13(15)16/h2-4,7,14H,5-6,8H2,1H3,(H,15,16)
InChIKeyTXQOOPPGNYXNCQ-UHFFFAOYSA-N
XLogP1.83
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-methyl-5-(3-methylphenyl)-3,6-dihydro-2H-pyridine-4-carboxylic acid
CID 105489669
2-(3-methylphenyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-4-carboxylic acid
CID 114738775
4-(3-methylphenyl)-1H-pyrrole-2-carboxylic acid
CID 45496738
7-(3-methylphenyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine
CID 82394348
1-methyl-3-(2-methylcyclopenten-1-yl)benzene
CID 10866804
2-methyl-5-(3-methylphenyl)benzoic acid
CID 65309585
3-(3-methylphenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazine
CID 82471002
2-[(3-methylphenyl)carbamoyl]cyclohexene-1-carboxylic acid
CID 53270346
3-methylbenzoic acid;1-methylpiperazine
CID 174580798
(E)-3-[3-(3-methylphenyl)phenyl]prop-2-enoic acid
CID 87253241
3-methylbenzoic acid
CID 7418
2-(3-methylphenyl)-6-oxo-1H-pyridine-3-carboxylic acid
CID 82391091

Frequently Asked Questions

What is the IUPAC name of 5-(3-methylphenyl)-1,2,3,6-tetrahydropyridine-4-carboxylic acid?
The IUPAC name of 5-(3-methylphenyl)-1,2,3,6-tetrahydropyridine-4-carboxylic acid (CID 105471112) is 5-(3-methylphenyl)-1,2,3,6-tetrahydropyridine-4-carboxylic acid.
What is the SMILES notation for 5-(3-methylphenyl)-1,2,3,6-tetrahydropyridine-4-carboxylic acid?
The canonical SMILES for 5-(3-methylphenyl)-1,2,3,6-tetrahydropyridine-4-carboxylic acid is Cc1cccc(C2=C(C(=O)O)CCNC2)c1.
What is the InChIKey of 5-(3-methylphenyl)-1,2,3,6-tetrahydropyridine-4-carboxylic acid?
The InChIKey is TXQOOPPGNYXNCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-9-3-2-4-10(7-9)12-8-14-6-5-11(12)13(15)16/h2-4,7,14H,5-6,8H2,1H3,(H,15,16).
What are the key properties of 5-(3-methylphenyl)-1,2,3,6-tetrahydropyridine-4-carboxylic acid?
5-(3-methylphenyl)-1,2,3,6-tetrahydropyridine-4-carboxylic acid has a molecular weight of 217.27 g/mol, XLogP of 1.83, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylphenyl)-1,2,3,6-tetrahydropyridine-4-carboxylic acid is sourced from PubChem (CID 105471112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).