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

C6H4N2O2 — CID 11804811

IUPAC4-cyano-1H-pyrrole-2-carboxylic acid
SMILESN#Cc1c[nH]c(C(=O)O)c1
InChIInChI=1S/C6H4N2O2/c7-2-4-1-5(6(9)10)8-3-4/h1,3,8H,(H,9,10)
InChIKeySAEZQFNKTQKVSM-UHFFFAOYSA-N
MW136.11 g/mol
LogP0.58
Rot. Bonds1

About 4-cyano-1H-pyrrole-2-carboxylic acid

4-cyano-1H-pyrrole-2-carboxylic acid (PubChem CID 11804811) has the molecular formula C6H4N2O2 and a molecular weight of 136.11 g/mol. Its IUPAC name is 4-cyano-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-cyano-1H-pyrrole-2-carboxylic acid
PubChem CID11804811
Molecular FormulaC6H4N2O2
Molecular Weight136.11 g/mol
Exact Mass136.03
IUPAC Name4-cyano-1H-pyrrole-2-carboxylic acid
SMILESN#Cc1c[nH]c(C(=O)O)c1
InChIInChI=1S/C6H4N2O2/c7-2-4-1-5(6(9)10)8-3-4/h1,3,8H,(H,9,10)
InChIKeySAEZQFNKTQKVSM-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 4-cyano-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-cyano-1H-pyrrole-2-carboxylic acid (CID 11804811) is 4-cyano-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-cyano-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-cyano-1H-pyrrole-2-carboxylic acid is N#Cc1c[nH]c(C(=O)O)c1.
What is the InChIKey of 4-cyano-1H-pyrrole-2-carboxylic acid?
The InChIKey is SAEZQFNKTQKVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N2O2/c7-2-4-1-5(6(9)10)8-3-4/h1,3,8H,(H,9,10).
What are the key properties of 4-cyano-1H-pyrrole-2-carboxylic acid?
4-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 4-cyano-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 11804811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).