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

C6H5NO3 — CID 15160089

IUPAC5-formyl-1H-pyrrole-2-carboxylic acid
SMILESO=Cc1ccc(C(=O)O)[nH]1
InChIInChI=1S/C6H5NO3/c8-3-4-1-2-5(7-4)6(9)10/h1-3,7H,(H,9,10)
InChIKeyRHYXVCZQDGPFBX-UHFFFAOYSA-N
MW139.11 g/mol
LogP0.53
Rot. Bonds2

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

5-formyl-1H-pyrrole-2-carboxylic acid (PubChem CID 15160089) has the molecular formula C6H5NO3 and a molecular weight of 139.11 g/mol. Its IUPAC name is 5-formyl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-formyl-1H-pyrrole-2-carboxylic acid
PubChem CID15160089
Molecular FormulaC6H5NO3
Molecular Weight139.11 g/mol
Exact Mass139.03
IUPAC Name5-formyl-1H-pyrrole-2-carboxylic acid
SMILESO=Cc1ccc(C(=O)O)[nH]1
InChIInChI=1S/C6H5NO3/c8-3-4-1-2-5(7-4)6(9)10/h1-3,7H,(H,9,10)
InChIKeyRHYXVCZQDGPFBX-UHFFFAOYSA-N
XLogP0.53
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.11
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-formyl-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 5-formyl-1H-pyrrole-2-carboxylic acid (CID 15160089) is 5-formyl-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 5-formyl-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 5-formyl-1H-pyrrole-2-carboxylic acid is O=Cc1ccc(C(=O)O)[nH]1.
What is the InChIKey of 5-formyl-1H-pyrrole-2-carboxylic acid?
The InChIKey is RHYXVCZQDGPFBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO3/c8-3-4-1-2-5(7-4)6(9)10/h1-3,7H,(H,9,10).
What are the key properties of 5-formyl-1H-pyrrole-2-carboxylic acid?
5-formyl-1H-pyrrole-2-carboxylic acid has a molecular weight of 139.11 g/mol, XLogP of 0.53, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-formyl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 15160089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).