1H-pyrrole-3-carboxylate

C5H4NO2- — CID 7021181

IUPAC1H-pyrrole-3-carboxylate
SMILESO=C([O-])c1cc[nH]c1
InChIInChI=1S/C5H5NO2/c7-5(8)4-1-2-6-3-4/h1-3,6H,(H,7,8)/p-1
InChIKeyDOYOPBSXEIZLRE-UHFFFAOYSA-M
MW110.09 g/mol
LogP-0.62
Rot. Bonds1

About 1H-pyrrole-3-carboxylate

1H-pyrrole-3-carboxylate (PubChem CID 7021181) has the molecular formula C5H4NO2- and a molecular weight of 110.09 g/mol. Its IUPAC name is 1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Name1H-pyrrole-3-carboxylate
PubChem CID7021181
Molecular FormulaC5H4NO2-
Molecular Weight110.09 g/mol
Exact Mass110.02
IUPAC Name1H-pyrrole-3-carboxylate
SMILESO=C([O-])c1cc[nH]c1
InChIInChI=1S/C5H5NO2/c7-5(8)4-1-2-6-3-4/h1-3,6H,(H,7,8)/p-1
InChIKeyDOYOPBSXEIZLRE-UHFFFAOYSA-M
XLogP-0.62
TPSA55.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500110.09
LogP ≤ 5-0.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1H-pyrrole-3-carboxylate?
The IUPAC name of 1H-pyrrole-3-carboxylate (CID 7021181) is 1H-pyrrole-3-carboxylate.
What is the SMILES notation for 1H-pyrrole-3-carboxylate?
The canonical SMILES for 1H-pyrrole-3-carboxylate is O=C([O-])c1cc[nH]c1.
What is the InChIKey of 1H-pyrrole-3-carboxylate?
The InChIKey is DOYOPBSXEIZLRE-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H5NO2/c7-5(8)4-1-2-6-3-4/h1-3,6H,(H,7,8)/p-1.
What are the key properties of 1H-pyrrole-3-carboxylate?
1H-pyrrole-3-carboxylate has a molecular weight of 110.09 g/mol, XLogP of -0.62, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-pyrrole-3-carboxylate is sourced from PubChem (CID 7021181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).