2-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)benzoic acid

C13H15NO2 — CID 106314434

IUPAC2-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)benzoic acid
SMILESCC1=CCCN(c2ccccc2C(=O)O)C1
InChIInChI=1S/C13H15NO2/c1-10-5-4-8-14(9-10)12-7-3-2-6-11(12)13(15)16/h2-3,5-7H,4,8-9H2,1H3,(H,15,16)
InChIKeyVWGALNVPCRPIIO-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.54
Rot. Bonds2

About 2-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)benzoic acid

2-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)benzoic acid (PubChem CID 106314434) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 2-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)benzoic acid.

Molecular Properties

Compound Name2-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)benzoic acid
PubChem CID106314434
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name2-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)benzoic acid
SMILESCC1=CCCN(c2ccccc2C(=O)O)C1
InChIInChI=1S/C13H15NO2/c1-10-5-4-8-14(9-10)12-7-3-2-6-11(12)13(15)16/h2-3,5-7H,4,8-9H2,1H3,(H,15,16)
InChIKeyVWGALNVPCRPIIO-UHFFFAOYSA-N
XLogP2.54
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-3-fluoro-4-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)benzoic acid
CID 106316901
2-chloro-4-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)benzoic acid
CID 106315203
4-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)quinazoline-2-carboxylic acid
CID 106314467
2-(3-fluoroazetidin-1-yl)benzoic acid
CID 105448715
2-(3-azabicyclo[3.1.0]hexan-3-yl)benzoic acid
CID 83819594
1-(2-carboxyphenyl)piperidine-4-carboxylic acid
CID 82537864
2-(2,2-dimethylmorpholin-4-yl)benzoic acid
CID 43592982
2-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)imidazo[1,2-a]pyridine-3-carboxylic acid
CID 106314441
3-methyl-2-[(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]benzoic acid
CID 106315818
2-(4,4-diethylpiperidin-1-yl)benzoic acid
CID 63513477
2-[(3S)-3-methylpiperazin-1-yl]benzoic acid
CID 45073200
phthalic acid;toluene
CID 174855044

Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)benzoic acid?
The IUPAC name of 2-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)benzoic acid (CID 106314434) is 2-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)benzoic acid.
What is the SMILES notation for 2-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)benzoic acid?
The canonical SMILES for 2-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)benzoic acid is CC1=CCCN(c2ccccc2C(=O)O)C1.
What is the InChIKey of 2-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)benzoic acid?
The InChIKey is VWGALNVPCRPIIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-10-5-4-8-14(9-10)12-7-3-2-6-11(12)13(15)16/h2-3,5-7H,4,8-9H2,1H3,(H,15,16).
What are the key properties of 2-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)benzoic acid?
2-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)benzoic acid has a molecular weight of 217.27 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)benzoic acid is sourced from PubChem (CID 106314434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).