4-cyano-1-(2-phenylethyl)pyrrole-2-carboxylic acid

C14H12N2O2 — CID 13152821

IUPAC4-cyano-1-(2-phenylethyl)pyrrole-2-carboxylic acid
SMILESN#Cc1cc(C(=O)O)n(CCc2ccccc2)c1
InChIInChI=1S/C14H12N2O2/c15-9-12-8-13(14(17)18)16(10-12)7-6-11-4-2-1-3-5-11/h1-5,8,10H,6-7H2,(H,17,18)
InChIKeyKRBHNLFMZDOLGK-UHFFFAOYSA-N
MW240.26 g/mol
LogP2.30
Rot. Bonds4

About 4-cyano-1-(2-phenylethyl)pyrrole-2-carboxylic acid

4-cyano-1-(2-phenylethyl)pyrrole-2-carboxylic acid (PubChem CID 13152821) has the molecular formula C14H12N2O2 and a molecular weight of 240.26 g/mol. Its IUPAC name is 4-cyano-1-(2-phenylethyl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-cyano-1-(2-phenylethyl)pyrrole-2-carboxylic acid
PubChem CID13152821
Molecular FormulaC14H12N2O2
Molecular Weight240.26 g/mol
Exact Mass240.09
IUPAC Name4-cyano-1-(2-phenylethyl)pyrrole-2-carboxylic acid
SMILESN#Cc1cc(C(=O)O)n(CCc2ccccc2)c1
InChIInChI=1S/C14H12N2O2/c15-9-12-8-13(14(17)18)16(10-12)7-6-11-4-2-1-3-5-11/h1-5,8,10H,6-7H2,(H,17,18)
InChIKeyKRBHNLFMZDOLGK-UHFFFAOYSA-N
XLogP2.30
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2-chlorophenyl)methyl]-4-cyanopyrrole-2-carboxylic acid
CID 160734232
1-(2-phenylethyl)-4-(trifluoromethylsulfanyl)pyrrole-2-carboxylic acid
CID 71385412
2-[4-phenyl-1-(2-phenylethyl)pyrrol-2-yl]acetonitrile
CID 122228852
5-bromo-2-oxo-1-(2-phenylethyl)pyridine-3-carboxylic acid
CID 165416856
4-cyano-N-[3-(hydroxymethyl)phenyl]-1-methylpyrrole-2-carboxamide
CID 111928560
N-benzyl-4-cyano-N-(1-cyclopropyl-2-hydroxyethyl)-1-methylpyrrole-2-carboxamide
CID 71908255
1-benzyl-6-cyano-4-oxopyridine-3-carboxylic acid
CID 70608832
1-(4-phenylbutyl)-4-undec-10-enoylpyrrole-2-carboxylic acid
CID 142745638
2-benzyl-4-cyanobenzoic acid
CID 174901018
2-(3-phenylpropyl)pyrazole-3-carboxylic acid
CID 60780145
(2R,3R)-2-(3-cyanophenyl)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylic acid
CID 95598832
4-(3-cyanophenyl)-2-methylidenebutanoic acid
CID 68515092

Frequently Asked Questions

What is the IUPAC name of 4-cyano-1-(2-phenylethyl)pyrrole-2-carboxylic acid?
The IUPAC name of 4-cyano-1-(2-phenylethyl)pyrrole-2-carboxylic acid (CID 13152821) is 4-cyano-1-(2-phenylethyl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-cyano-1-(2-phenylethyl)pyrrole-2-carboxylic acid?
The canonical SMILES for 4-cyano-1-(2-phenylethyl)pyrrole-2-carboxylic acid is N#Cc1cc(C(=O)O)n(CCc2ccccc2)c1.
What is the InChIKey of 4-cyano-1-(2-phenylethyl)pyrrole-2-carboxylic acid?
The InChIKey is KRBHNLFMZDOLGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O2/c15-9-12-8-13(14(17)18)16(10-12)7-6-11-4-2-1-3-5-11/h1-5,8,10H,6-7H2,(H,17,18).
What are the key properties of 4-cyano-1-(2-phenylethyl)pyrrole-2-carboxylic acid?
4-cyano-1-(2-phenylethyl)pyrrole-2-carboxylic acid has a molecular weight of 240.26 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-1-(2-phenylethyl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 13152821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).