3-methyl-1H-pyrrole-2,4-dicarbonyl chloride

C7H5Cl2NO2 — CID 154175166

IUPAC3-methyl-1H-pyrrole-2,4-dicarbonyl chloride
SMILESCc1c(C(=O)Cl)c[nH]c1C(=O)Cl
InChIInChI=1S/C7H5Cl2NO2/c1-3-4(6(8)11)2-10-5(3)7(9)12/h2,10H,1H3
InChIKeyCHBCMWKEEFEOLO-UHFFFAOYSA-N
MW206.03 g/mol
LogP2.08
Rot. Bonds2

About 3-methyl-1H-pyrrole-2,4-dicarbonyl chloride

3-methyl-1H-pyrrole-2,4-dicarbonyl chloride (PubChem CID 154175166) has the molecular formula C7H5Cl2NO2 and a molecular weight of 206.03 g/mol. Its IUPAC name is 3-methyl-1H-pyrrole-2,4-dicarbonyl chloride.

Molecular Properties

Compound Name3-methyl-1H-pyrrole-2,4-dicarbonyl chloride
PubChem CID154175166
Molecular FormulaC7H5Cl2NO2
Molecular Weight206.03 g/mol
Exact Mass204.97
IUPAC Name3-methyl-1H-pyrrole-2,4-dicarbonyl chloride
SMILESCc1c(C(=O)Cl)c[nH]c1C(=O)Cl
InChIInChI=1S/C7H5Cl2NO2/c1-3-4(6(8)11)2-10-5(3)7(9)12/h2,10H,1H3
InChIKeyCHBCMWKEEFEOLO-UHFFFAOYSA-N
XLogP2.08
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.03
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1H-pyrrole-2,4-dicarbonyl chloride?
The IUPAC name of 3-methyl-1H-pyrrole-2,4-dicarbonyl chloride (CID 154175166) is 3-methyl-1H-pyrrole-2,4-dicarbonyl chloride.
What is the SMILES notation for 3-methyl-1H-pyrrole-2,4-dicarbonyl chloride?
The canonical SMILES for 3-methyl-1H-pyrrole-2,4-dicarbonyl chloride is Cc1c(C(=O)Cl)c[nH]c1C(=O)Cl.
What is the InChIKey of 3-methyl-1H-pyrrole-2,4-dicarbonyl chloride?
The InChIKey is CHBCMWKEEFEOLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5Cl2NO2/c1-3-4(6(8)11)2-10-5(3)7(9)12/h2,10H,1H3.
What are the key properties of 3-methyl-1H-pyrrole-2,4-dicarbonyl chloride?
3-methyl-1H-pyrrole-2,4-dicarbonyl chloride has a molecular weight of 206.03 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1H-pyrrole-2,4-dicarbonyl chloride is sourced from PubChem (CID 154175166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).