2-[3-cyano-4-(4-fluorophenyl)pyrrol-1-yl]acetic acid

C13H9FN2O2 — CID 11680325

IUPAC2-[3-cyano-4-(4-fluorophenyl)pyrrol-1-yl]acetic acid
SMILESN#Cc1cn(CC(=O)O)cc1-c1ccc(F)cc1
InChIInChI=1S/C13H9FN2O2/c14-11-3-1-9(2-4-11)12-7-16(8-13(17)18)6-10(12)5-15/h1-4,6-7H,8H2,(H,17,18)
InChIKeyJODJYCSNPQUAKK-UHFFFAOYSA-N
MW244.22 g/mol
LogP2.25
Rot. Bonds3

About 2-[3-cyano-4-(4-fluorophenyl)pyrrol-1-yl]acetic acid

2-[3-cyano-4-(4-fluorophenyl)pyrrol-1-yl]acetic acid (PubChem CID 11680325) has the molecular formula C13H9FN2O2 and a molecular weight of 244.22 g/mol. Its IUPAC name is 2-[3-cyano-4-(4-fluorophenyl)pyrrol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-cyano-4-(4-fluorophenyl)pyrrol-1-yl]acetic acid
PubChem CID11680325
Molecular FormulaC13H9FN2O2
Molecular Weight244.22 g/mol
Exact Mass244.06
IUPAC Name2-[3-cyano-4-(4-fluorophenyl)pyrrol-1-yl]acetic acid
SMILESN#Cc1cn(CC(=O)O)cc1-c1ccc(F)cc1
InChIInChI=1S/C13H9FN2O2/c14-11-3-1-9(2-4-11)12-7-16(8-13(17)18)6-10(12)5-15/h1-4,6-7H,8H2,(H,17,18)
InChIKeyJODJYCSNPQUAKK-UHFFFAOYSA-N
XLogP2.25
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.22
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-4-(4-fluorophenyl)pyrrol-1-yl]acetic acid?
The IUPAC name of 2-[3-cyano-4-(4-fluorophenyl)pyrrol-1-yl]acetic acid (CID 11680325) is 2-[3-cyano-4-(4-fluorophenyl)pyrrol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-cyano-4-(4-fluorophenyl)pyrrol-1-yl]acetic acid?
The canonical SMILES for 2-[3-cyano-4-(4-fluorophenyl)pyrrol-1-yl]acetic acid is N#Cc1cn(CC(=O)O)cc1-c1ccc(F)cc1.
What is the InChIKey of 2-[3-cyano-4-(4-fluorophenyl)pyrrol-1-yl]acetic acid?
The InChIKey is JODJYCSNPQUAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FN2O2/c14-11-3-1-9(2-4-11)12-7-16(8-13(17)18)6-10(12)5-15/h1-4,6-7H,8H2,(H,17,18).
What are the key properties of 2-[3-cyano-4-(4-fluorophenyl)pyrrol-1-yl]acetic acid?
2-[3-cyano-4-(4-fluorophenyl)pyrrol-1-yl]acetic acid has a molecular weight of 244.22 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-4-(4-fluorophenyl)pyrrol-1-yl]acetic acid is sourced from PubChem (CID 11680325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).