5-cyano-1H-pyrrole-2-carboxylic acid

C6H4N2O2 — CID 55302753

IUPAC5-cyano-1H-pyrrole-2-carboxylic acid
SMILESN#Cc1ccc(C(=O)O)[nH]1
InChIInChI=1S/C6H4N2O2/c7-3-4-1-2-5(8-4)6(9)10/h1-2,8H,(H,9,10)
InChIKeyRCODEPXKMGSYIA-UHFFFAOYSA-N
MW136.11 g/mol
LogP0.58
Rot. Bonds1

About 5-cyano-1H-pyrrole-2-carboxylic acid

5-cyano-1H-pyrrole-2-carboxylic acid (PubChem CID 55302753) has the molecular formula C6H4N2O2 and a molecular weight of 136.11 g/mol. Its IUPAC name is 5-cyano-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-cyano-1H-pyrrole-2-carboxylic acid
PubChem CID55302753
Molecular FormulaC6H4N2O2
Molecular Weight136.11 g/mol
Exact Mass136.03
IUPAC Name5-cyano-1H-pyrrole-2-carboxylic acid
SMILESN#Cc1ccc(C(=O)O)[nH]1
InChIInChI=1S/C6H4N2O2/c7-3-4-1-2-5(8-4)6(9)10/h1-2,8H,(H,9,10)
InChIKeyRCODEPXKMGSYIA-UHFFFAOYSA-N
XLogP0.58
TPSA76.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.11
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 5-cyano-1H-pyrrole-2-carboxylic acid (CID 55302753) is 5-cyano-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 5-cyano-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 5-cyano-1H-pyrrole-2-carboxylic acid is N#Cc1ccc(C(=O)O)[nH]1.
What is the InChIKey of 5-cyano-1H-pyrrole-2-carboxylic acid?
The InChIKey is RCODEPXKMGSYIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N2O2/c7-3-4-1-2-5(8-4)6(9)10/h1-2,8H,(H,9,10).
What are the key properties of 5-cyano-1H-pyrrole-2-carboxylic acid?
5-cyano-1H-pyrrole-2-carboxylic acid has a molecular weight of 136.11 g/mol, XLogP of 0.58, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 55302753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).