1H-pyrrole-2-carboxylic acid

C5H5NO2 — CID 12473

IUPAC1H-pyrrole-2-carboxylic acid
SMILESO=C(O)c1ccc[nH]1
InChIInChI=1S/C5H5NO2/c7-5(8)4-2-1-3-6-4/h1-3,6H,(H,7,8)
InChIKeyWRHZVMBBRYBTKZ-UHFFFAOYSA-N
MW111.10 g/mol
LogP0.71
Rot. Bonds1

About 1H-pyrrole-2-carboxylic acid

1H-pyrrole-2-carboxylic acid (PubChem CID 12473) has the molecular formula C5H5NO2 and a molecular weight of 111.10 g/mol. Its IUPAC name is 1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1H-pyrrole-2-carboxylic acid
PubChem CID12473
Molecular FormulaC5H5NO2
Molecular Weight111.10 g/mol
Exact Mass111.03
IUPAC Name1H-pyrrole-2-carboxylic acid
SMILESO=C(O)c1ccc[nH]1
InChIInChI=1S/C5H5NO2/c7-5(8)4-2-1-3-6-4/h1-3,6H,(H,7,8)
InChIKeyWRHZVMBBRYBTKZ-UHFFFAOYSA-N
XLogP0.71
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.10
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

Picolinic acid
CID 1018
4-bromo-1H-pyrrole-2-carboxylic acid
CID 2741381
2-Pyridinecarboxylic acid, hydrochloride (1:1)
CID 71559
Pyrrole-2-Carboxylate
CID 3330246
4-nitro-1H-pyrrole-2-carboxylic Acid
CID 7016560
Pyrrolostatin
CID 5353914
1-Phenylpyrrole-2-carboxylic acid
CID 227455
2-methyl-1H-pyrrole-3-carboxylic acid
CID 255666
4-chloro-1H-pyrrole-2-carboxylic acid
CID 7130842
3-methyl-1H-pyrrole-2-carboxylic acid
CID 7140352
5-methyl-1H-pyrrole-3-carboxylic acid
CID 34179172
1-Methyl-2-pyrrolecarboxylic acid
CID 81453

Frequently Asked Questions

What is the IUPAC name of 1H-pyrrole-2-carboxylic acid?
The IUPAC name of 1H-pyrrole-2-carboxylic acid (CID 12473) is 1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 1H-pyrrole-2-carboxylic acid is O=C(O)c1ccc[nH]1.
What is the InChIKey of 1H-pyrrole-2-carboxylic acid?
The InChIKey is WRHZVMBBRYBTKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5NO2/c7-5(8)4-2-1-3-6-4/h1-3,6H,(H,7,8).
What are the key properties of 1H-pyrrole-2-carboxylic acid?
1H-pyrrole-2-carboxylic acid has a molecular weight of 111.10 g/mol, XLogP of 0.71, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 12473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).