3,4-bis(chloromethyl)pyrrole-2,5-dione

C6H5Cl2NO2 — CID 67539332

IUPAC3,4-bis(chloromethyl)pyrrole-2,5-dione
SMILESO=C1NC(=O)C(CCl)=C1CCl
InChIInChI=1S/C6H5Cl2NO2/c7-1-3-4(2-8)6(11)9-5(3)10/h1-2H2,(H,9,10,11)
InChIKeyGUUXYIKIMFWFEE-UHFFFAOYSA-N
MW194.02 g/mol
LogP0.42
Rot. Bonds2

About 3,4-bis(chloromethyl)pyrrole-2,5-dione

3,4-bis(chloromethyl)pyrrole-2,5-dione (PubChem CID 67539332) has the molecular formula C6H5Cl2NO2 and a molecular weight of 194.02 g/mol. Its IUPAC name is 3,4-bis(chloromethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3,4-bis(chloromethyl)pyrrole-2,5-dione
PubChem CID67539332
Molecular FormulaC6H5Cl2NO2
Molecular Weight194.02 g/mol
Exact Mass192.97
IUPAC Name3,4-bis(chloromethyl)pyrrole-2,5-dione
SMILESO=C1NC(=O)C(CCl)=C1CCl
InChIInChI=1S/C6H5Cl2NO2/c7-1-3-4(2-8)6(11)9-5(3)10/h1-2H2,(H,9,10,11)
InChIKeyGUUXYIKIMFWFEE-UHFFFAOYSA-N
XLogP0.42
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.02
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1H-Pyrrole-2,5-dione, 3-chloro-4-(dichloromethyl)-
CID 3025983
1H-Pyrrole-2,5-dione, 3-chloro-4-(chloromethyl)-
CID 3025984
Chloromethylmaleimide
CID 90891674

Frequently Asked Questions

What is the IUPAC name of 3,4-bis(chloromethyl)pyrrole-2,5-dione?
The IUPAC name of 3,4-bis(chloromethyl)pyrrole-2,5-dione (CID 67539332) is 3,4-bis(chloromethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3,4-bis(chloromethyl)pyrrole-2,5-dione?
The canonical SMILES for 3,4-bis(chloromethyl)pyrrole-2,5-dione is O=C1NC(=O)C(CCl)=C1CCl.
What is the InChIKey of 3,4-bis(chloromethyl)pyrrole-2,5-dione?
The InChIKey is GUUXYIKIMFWFEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5Cl2NO2/c7-1-3-4(2-8)6(11)9-5(3)10/h1-2H2,(H,9,10,11).
What are the key properties of 3,4-bis(chloromethyl)pyrrole-2,5-dione?
3,4-bis(chloromethyl)pyrrole-2,5-dione has a molecular weight of 194.02 g/mol, XLogP of 0.42, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(chloromethyl)pyrrole-2,5-dione is sourced from PubChem (CID 67539332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).