3-cyano-4-(3,4-dimethylpyrrolidin-1-yl)benzoic acid

C14H16N2O2 — CID 114063406

IUPAC3-cyano-4-(3,4-dimethylpyrrolidin-1-yl)benzoic acid
SMILESCC1CN(c2ccc(C(=O)O)cc2C#N)CC1C
InChIInChI=1S/C14H16N2O2/c1-9-7-16(8-10(9)2)13-4-3-11(14(17)18)5-12(13)6-15/h3-5,9-10H,7-8H2,1-2H3,(H,17,18)
InChIKeyVAEHYGVFXAZRDB-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.35
Rot. Bonds2

About 3-cyano-4-(3,4-dimethylpyrrolidin-1-yl)benzoic acid

3-cyano-4-(3,4-dimethylpyrrolidin-1-yl)benzoic acid (PubChem CID 114063406) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 3-cyano-4-(3,4-dimethylpyrrolidin-1-yl)benzoic acid.

Molecular Properties

Compound Name3-cyano-4-(3,4-dimethylpyrrolidin-1-yl)benzoic acid
PubChem CID114063406
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name3-cyano-4-(3,4-dimethylpyrrolidin-1-yl)benzoic acid
SMILESCC1CN(c2ccc(C(=O)O)cc2C#N)CC1C
InChIInChI=1S/C14H16N2O2/c1-9-7-16(8-10(9)2)13-4-3-11(14(17)18)5-12(13)6-15/h3-5,9-10H,7-8H2,1-2H3,(H,17,18)
InChIKeyVAEHYGVFXAZRDB-UHFFFAOYSA-N
XLogP2.35
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-cyano-4-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)benzoic acid
CID 106315228
3-amino-4-(3-methylazetidin-1-yl)benzoic acid
CID 79688779
4-(3,4-dimethylpyrrolidin-1-yl)-2,3-difluorobenzonitrile
CID 107933955
1-(4-bromo-2-cyanophenyl)azetidine-3-carboxylic acid
CID 112694685
2-(4-hydroxy-3-methylpiperidin-1-yl)-5-methylbenzonitrile
CID 107927910
3-cyano-4-methylbenzoic acid
CID 10012188
1-(2-cyano-4-methylphenyl)pyrrolidine-3-carboxylic acid
CID 107926648
3-methyl-4-(3,4,5-trimethylpiperazin-1-yl)benzoic acid
CID 114537327
5-bromo-2-(3,4-dimethylpyrrolidin-1-yl)benzoic acid
CID 114895877
3-cyano-N,N-diethyl-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]benzamide
CID 90316692
tert-butyl 4-[2-cyano-4-(methylcarbamoyl)phenyl]piperazine-1-carboxylate
CID 166021789
2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-5-(trifluoromethyl)benzonitrile
CID 80524023

Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-(3,4-dimethylpyrrolidin-1-yl)benzoic acid?
The IUPAC name of 3-cyano-4-(3,4-dimethylpyrrolidin-1-yl)benzoic acid (CID 114063406) is 3-cyano-4-(3,4-dimethylpyrrolidin-1-yl)benzoic acid.
What is the SMILES notation for 3-cyano-4-(3,4-dimethylpyrrolidin-1-yl)benzoic acid?
The canonical SMILES for 3-cyano-4-(3,4-dimethylpyrrolidin-1-yl)benzoic acid is CC1CN(c2ccc(C(=O)O)cc2C#N)CC1C.
What is the InChIKey of 3-cyano-4-(3,4-dimethylpyrrolidin-1-yl)benzoic acid?
The InChIKey is VAEHYGVFXAZRDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-9-7-16(8-10(9)2)13-4-3-11(14(17)18)5-12(13)6-15/h3-5,9-10H,7-8H2,1-2H3,(H,17,18).
What are the key properties of 3-cyano-4-(3,4-dimethylpyrrolidin-1-yl)benzoic acid?
3-cyano-4-(3,4-dimethylpyrrolidin-1-yl)benzoic acid has a molecular weight of 244.29 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-4-(3,4-dimethylpyrrolidin-1-yl)benzoic acid is sourced from PubChem (CID 114063406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).