2-(4,5-dichloro-1H-pyrrol-2-yl)-2-oxoacetic acid

C6H3Cl2NO3 — CID 119098713

IUPAC2-(4,5-dichloro-1H-pyrrol-2-yl)-2-oxoacetic acid
SMILESO=C(O)C(=O)c1cc(Cl)c(Cl)[nH]1
InChIInChI=1S/C6H3Cl2NO3/c7-2-1-3(9-5(2)8)4(10)6(11)12/h1,9H,(H,11,12)
InChIKeyCKVYLHZAQAUTHC-UHFFFAOYSA-N
MW208.00 g/mol
LogP1.59
Rot. Bonds2

About 2-(4,5-dichloro-1H-pyrrol-2-yl)-2-oxoacetic acid

2-(4,5-dichloro-1H-pyrrol-2-yl)-2-oxoacetic acid (PubChem CID 119098713) has the molecular formula C6H3Cl2NO3 and a molecular weight of 208.00 g/mol. Its IUPAC name is 2-(4,5-dichloro-1H-pyrrol-2-yl)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(4,5-dichloro-1H-pyrrol-2-yl)-2-oxoacetic acid
PubChem CID119098713
Molecular FormulaC6H3Cl2NO3
Molecular Weight208.00 g/mol
Exact Mass206.95
IUPAC Name2-(4,5-dichloro-1H-pyrrol-2-yl)-2-oxoacetic acid
SMILESO=C(O)C(=O)c1cc(Cl)c(Cl)[nH]1
InChIInChI=1S/C6H3Cl2NO3/c7-2-1-3(9-5(2)8)4(10)6(11)12/h1,9H,(H,11,12)
InChIKeyCKVYLHZAQAUTHC-UHFFFAOYSA-N
XLogP1.59
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.00
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(4,5-dichloro-1H-pyrrol-2-yl)-2-oxoacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dichloro-1H-pyrrol-2-yl)-2-oxoacetic acid?
The IUPAC name of 2-(4,5-dichloro-1H-pyrrol-2-yl)-2-oxoacetic acid (CID 119098713) is 2-(4,5-dichloro-1H-pyrrol-2-yl)-2-oxoacetic acid.
What is the SMILES notation for 2-(4,5-dichloro-1H-pyrrol-2-yl)-2-oxoacetic acid?
The canonical SMILES for 2-(4,5-dichloro-1H-pyrrol-2-yl)-2-oxoacetic acid is O=C(O)C(=O)c1cc(Cl)c(Cl)[nH]1.
What is the InChIKey of 2-(4,5-dichloro-1H-pyrrol-2-yl)-2-oxoacetic acid?
The InChIKey is CKVYLHZAQAUTHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3Cl2NO3/c7-2-1-3(9-5(2)8)4(10)6(11)12/h1,9H,(H,11,12).
What are the key properties of 2-(4,5-dichloro-1H-pyrrol-2-yl)-2-oxoacetic acid?
2-(4,5-dichloro-1H-pyrrol-2-yl)-2-oxoacetic acid has a molecular weight of 208.00 g/mol, XLogP of 1.59, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dichloro-1H-pyrrol-2-yl)-2-oxoacetic acid is sourced from PubChem (CID 119098713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).