4-cyano-2-pyrrolidin-1-ylbenzoic acid

C12H12N2O2 — CID 68804373

IUPAC4-cyano-2-pyrrolidin-1-ylbenzoic acid
SMILESN#Cc1ccc(C(=O)O)c(N2CCCC2)c1
InChIInChI=1S/C12H12N2O2/c13-8-9-3-4-10(12(15)16)11(7-9)14-5-1-2-6-14/h3-4,7H,1-2,5-6H2,(H,15,16)
InChIKeyXTJWLLYAIANKBM-UHFFFAOYSA-N
MW216.24 g/mol
LogP1.86
Rot. Bonds2

About 4-cyano-2-pyrrolidin-1-ylbenzoic acid

4-cyano-2-pyrrolidin-1-ylbenzoic acid (PubChem CID 68804373) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is 4-cyano-2-pyrrolidin-1-ylbenzoic acid.

Molecular Properties

Compound Name4-cyano-2-pyrrolidin-1-ylbenzoic acid
PubChem CID68804373
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name4-cyano-2-pyrrolidin-1-ylbenzoic acid
SMILESN#Cc1ccc(C(=O)O)c(N2CCCC2)c1
InChIInChI=1S/C12H12N2O2/c13-8-9-3-4-10(12(15)16)11(7-9)14-5-1-2-6-14/h3-4,7H,1-2,5-6H2,(H,15,16)
InChIKeyXTJWLLYAIANKBM-UHFFFAOYSA-N
XLogP1.86
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-methyl-2-phenylpiperazine-1-carbonyl)-3-pyrrolidin-1-ylbenzonitrile
CID 167526111
3-methyl-4-piperidin-1-ylbenzonitrile
CID 60929306
4-methyl-2-piperidin-1-ylbenzoic acid
CID 62710167
4-acetyl-3-(3,4-dihydroxypyrrolidin-1-yl)benzonitrile
CID 106669906
methyl 4-cyano-2-morpholin-4-ylbenzoate
CID 171037112
1-(4-cyano-2-methylphenyl)piperidine-4-carboxylic acid
CID 55025142
4-acetyl-3-(4-pyridazin-3-yl-1,4-diazepan-1-yl)benzonitrile
CID 133457654
4-cyano-2-iodobenzoic acid
CID 53404296
methyl 4-cyano-2-(3-methylpiperidin-1-yl)benzoate
CID 171037114
4-acetyl-3-[4-(4-cyanophenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 133466185
3-fluoro-4-piperidin-1-ylbenzonitrile
CID 807896
3-amino-4-(azepan-1-yl)benzonitrile
CID 43517941

Frequently Asked Questions

What is the IUPAC name of 4-cyano-2-pyrrolidin-1-ylbenzoic acid?
The IUPAC name of 4-cyano-2-pyrrolidin-1-ylbenzoic acid (CID 68804373) is 4-cyano-2-pyrrolidin-1-ylbenzoic acid.
What is the SMILES notation for 4-cyano-2-pyrrolidin-1-ylbenzoic acid?
The canonical SMILES for 4-cyano-2-pyrrolidin-1-ylbenzoic acid is N#Cc1ccc(C(=O)O)c(N2CCCC2)c1.
What is the InChIKey of 4-cyano-2-pyrrolidin-1-ylbenzoic acid?
The InChIKey is XTJWLLYAIANKBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c13-8-9-3-4-10(12(15)16)11(7-9)14-5-1-2-6-14/h3-4,7H,1-2,5-6H2,(H,15,16).
What are the key properties of 4-cyano-2-pyrrolidin-1-ylbenzoic acid?
4-cyano-2-pyrrolidin-1-ylbenzoic acid has a molecular weight of 216.24 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-2-pyrrolidin-1-ylbenzoic acid is sourced from PubChem (CID 68804373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).