pyrrole-1-carboxylic acid

C5H5NO2 — CID 3417815

IUPACpyrrole-1-carboxylic acid
SMILESO=C(O)n1cccc1
InChIInChI=1S/C5H5NO2/c7-5(8)6-3-1-2-4-6/h1-4H,(H,7,8)
InChIKeyFDDQRDMHICUGQC-UHFFFAOYSA-N
MW111.10 g/mol
LogP1.01
Rot. Bonds

About pyrrole-1-carboxylic acid

pyrrole-1-carboxylic acid (PubChem CID 3417815) has the molecular formula C5H5NO2 and a molecular weight of 111.10 g/mol. Its IUPAC name is pyrrole-1-carboxylic acid.

Molecular Properties

Compound Namepyrrole-1-carboxylic acid
PubChem CID3417815
Molecular FormulaC5H5NO2
Molecular Weight111.10 g/mol
Exact Mass111.03
IUPAC Namepyrrole-1-carboxylic acid
SMILESO=C(O)n1cccc1
InChIInChI=1S/C5H5NO2/c7-5(8)6-3-1-2-4-6/h1-4H,(H,7,8)
InChIKeyFDDQRDMHICUGQC-UHFFFAOYSA-N
XLogP1.01
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.10
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of pyrrole-1-carboxylic acid?
The IUPAC name of pyrrole-1-carboxylic acid (CID 3417815) is pyrrole-1-carboxylic acid.
What is the SMILES notation for pyrrole-1-carboxylic acid?
The canonical SMILES for pyrrole-1-carboxylic acid is O=C(O)n1cccc1.
What is the InChIKey of pyrrole-1-carboxylic acid?
The InChIKey is FDDQRDMHICUGQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5NO2/c7-5(8)6-3-1-2-4-6/h1-4H,(H,7,8).
What are the key properties of pyrrole-1-carboxylic acid?
pyrrole-1-carboxylic acid has a molecular weight of 111.10 g/mol, XLogP of 1.01, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrole-1-carboxylic acid is sourced from PubChem (CID 3417815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).