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

C5H4ClNO2 — CID 90891674

IUPAC3-(chloromethyl)pyrrole-2,5-dione
SMILESO=C1C=C(CCl)C(=O)N1
InChIInChI=1S/C5H4ClNO2/c6-2-3-1-4(8)7-5(3)9/h1H,2H2,(H,7,8,9)
InChIKeyZMNXGQLLCVXMPP-UHFFFAOYSA-N
MW145.54 g/mol
LogP-0.19
Rot. Bonds1

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

3-(chloromethyl)pyrrole-2,5-dione (PubChem CID 90891674) has the molecular formula C5H4ClNO2 and a molecular weight of 145.54 g/mol. Its IUPAC name is 3-(chloromethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(chloromethyl)pyrrole-2,5-dione
PubChem CID90891674
Molecular FormulaC5H4ClNO2
Molecular Weight145.54 g/mol
Exact Mass144.99
IUPAC Name3-(chloromethyl)pyrrole-2,5-dione
SMILESO=C1C=C(CCl)C(=O)N1
InChIInChI=1S/C5H4ClNO2/c6-2-3-1-4(8)7-5(3)9/h1H,2H2,(H,7,8,9)
InChIKeyZMNXGQLLCVXMPP-UHFFFAOYSA-N
XLogP-0.19
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.54
LogP ≤ 5-0.19
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

Citraconimide
CID 95941
3-Methyl-1-tritiopyrrole-2,5-dione
CID 59061540
3,4-Bis(chloromethyl)pyrrole-2,5-dione
CID 67539332
3-Methylpyrrole-2,5-dione;hydrochloride
CID 69404545
Chloroethene;pyrrole-2,5-dione
CID 88623046
3-(1-Chloroethenyl)pyrrole-2,5-dione
CID 141242374
3-Methylpyrrole-2,5-dione;molecular hydrogen
CID 141884142
3-(2-Chloroethyl)pyrrole-2,5-dione
CID 152170933
3-(1-Chloroethyl)pyrrole-2,5-dione
CID 176207504
3-Methylpyrrol-1-ium-2,5-dione
CID 178750530

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)pyrrole-2,5-dione?
The IUPAC name of 3-(chloromethyl)pyrrole-2,5-dione (CID 90891674) is 3-(chloromethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(chloromethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(chloromethyl)pyrrole-2,5-dione is O=C1C=C(CCl)C(=O)N1.
What is the InChIKey of 3-(chloromethyl)pyrrole-2,5-dione?
The InChIKey is ZMNXGQLLCVXMPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4ClNO2/c6-2-3-1-4(8)7-5(3)9/h1H,2H2,(H,7,8,9).
What are the key properties of 3-(chloromethyl)pyrrole-2,5-dione?
3-(chloromethyl)pyrrole-2,5-dione has a molecular weight of 145.54 g/mol, XLogP of -0.19, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)pyrrole-2,5-dione is sourced from PubChem (CID 90891674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).