3-cyano-4-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)benzoic acid

C14H14N2O2 — CID 106315228

IUPAC3-cyano-4-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)benzoic acid
SMILESCC1=CCCN(c2ccc(C(=O)O)cc2C#N)C1
InChIInChI=1S/C14H14N2O2/c1-10-3-2-6-16(9-10)13-5-4-11(14(17)18)7-12(13)8-15/h3-5,7H,2,6,9H2,1H3,(H,17,18)
InChIKeyKQFQUNIJGJABST-UHFFFAOYSA-N
MW242.28 g/mol
LogP2.41
Rot. Bonds2

About 3-cyano-4-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)benzoic acid

3-cyano-4-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)benzoic acid (PubChem CID 106315228) has the molecular formula C14H14N2O2 and a molecular weight of 242.28 g/mol. Its IUPAC name is 3-cyano-4-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)benzoic acid.

Molecular Properties

Compound Name3-cyano-4-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)benzoic acid
PubChem CID106315228
Molecular FormulaC14H14N2O2
Molecular Weight242.28 g/mol
Exact Mass242.11
IUPAC Name3-cyano-4-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)benzoic acid
SMILESCC1=CCCN(c2ccc(C(=O)O)cc2C#N)C1
InChIInChI=1S/C14H14N2O2/c1-10-3-2-6-16(9-10)13-5-4-11(14(17)18)7-12(13)8-15/h3-5,7H,2,6,9H2,1H3,(H,17,18)
InChIKeyKQFQUNIJGJABST-UHFFFAOYSA-N
XLogP2.41
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-cyano-4-(3,4-dimethylpyrrolidin-1-yl)benzoic acid
CID 114063406
3-cyano-4-methylbenzoic acid
CID 10012188
2-bromo-3-fluoro-4-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)benzoic acid
CID 106316901
2-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)quinoline-3-carbonitrile
CID 106314206
methyl 3-cyano-4-morpholin-4-ylbenzoate
CID 155293483
2-chloro-4-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)benzoic acid
CID 106315203
2-tert-butyl-6-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)pyridine-4-carboxylic acid
CID 106314516
2-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)-6-propan-2-ylpyridine-4-carboxylic acid
CID 106314484
1-(2-cyano-4-methylphenyl)pyrrolidine-3-carboxylic acid
CID 107926648
4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]benzoic acid
CID 106313430
2-(2-cyano-6-methylphenyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 107106197
3-cyano-4-(methylamino)benzoic acid
CID 131012409

Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)benzoic acid?
The IUPAC name of 3-cyano-4-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)benzoic acid (CID 106315228) is 3-cyano-4-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)benzoic acid.
What is the SMILES notation for 3-cyano-4-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)benzoic acid?
The canonical SMILES for 3-cyano-4-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)benzoic acid is CC1=CCCN(c2ccc(C(=O)O)cc2C#N)C1.
What is the InChIKey of 3-cyano-4-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)benzoic acid?
The InChIKey is KQFQUNIJGJABST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2/c1-10-3-2-6-16(9-10)13-5-4-11(14(17)18)7-12(13)8-15/h3-5,7H,2,6,9H2,1H3,(H,17,18).
What are the key properties of 3-cyano-4-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)benzoic acid?
3-cyano-4-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)benzoic acid has a molecular weight of 242.28 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-4-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)benzoic acid is sourced from PubChem (CID 106315228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).