1-(3-cyanophenyl)pyrrole-2-carboxylic acid

C12H8N2O2 — CID 10488716

IUPAC1-(3-cyanophenyl)pyrrole-2-carboxylic acid
SMILESN#Cc1cccc(-n2cccc2C(=O)O)c1
InChIInChI=1S/C12H8N2O2/c13-8-9-3-1-4-10(7-9)14-6-2-5-11(14)12(15)16/h1-7H,(H,15,16)
InChIKeyYWJXXWUXYPWXGX-UHFFFAOYSA-N
MW212.21 g/mol
LogP2.05
Rot. Bonds2

About 1-(3-cyanophenyl)pyrrole-2-carboxylic acid

1-(3-cyanophenyl)pyrrole-2-carboxylic acid (PubChem CID 10488716) has the molecular formula C12H8N2O2 and a molecular weight of 212.21 g/mol. Its IUPAC name is 1-(3-cyanophenyl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-(3-cyanophenyl)pyrrole-2-carboxylic acid
PubChem CID10488716
Molecular FormulaC12H8N2O2
Molecular Weight212.21 g/mol
Exact Mass212.06
IUPAC Name1-(3-cyanophenyl)pyrrole-2-carboxylic acid
SMILESN#Cc1cccc(-n2cccc2C(=O)O)c1
InChIInChI=1S/C12H8N2O2/c13-8-9-3-1-4-10(7-9)14-6-2-5-11(14)12(15)16/h1-7H,(H,15,16)
InChIKeyYWJXXWUXYPWXGX-UHFFFAOYSA-N
XLogP2.05
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-cyanophenyl)pyrrole-2-carboxylic acid?
The IUPAC name of 1-(3-cyanophenyl)pyrrole-2-carboxylic acid (CID 10488716) is 1-(3-cyanophenyl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-(3-cyanophenyl)pyrrole-2-carboxylic acid?
The canonical SMILES for 1-(3-cyanophenyl)pyrrole-2-carboxylic acid is N#Cc1cccc(-n2cccc2C(=O)O)c1.
What is the InChIKey of 1-(3-cyanophenyl)pyrrole-2-carboxylic acid?
The InChIKey is YWJXXWUXYPWXGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O2/c13-8-9-3-1-4-10(7-9)14-6-2-5-11(14)12(15)16/h1-7H,(H,15,16).
What are the key properties of 1-(3-cyanophenyl)pyrrole-2-carboxylic acid?
1-(3-cyanophenyl)pyrrole-2-carboxylic acid has a molecular weight of 212.21 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyanophenyl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 10488716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).