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

C5H4ClNO2 — CID 24359

IUPAC1-(chloromethyl)pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1CCl
InChIInChI=1S/C5H4ClNO2/c6-3-7-4(8)1-2-5(7)9/h1-2H,3H2
InChIKeySMQIAQVRHOQLKW-UHFFFAOYSA-N
MW145.55 g/mol
LogP0.11
Rot. Bonds1

About 1-(chloromethyl)pyrrole-2,5-dione

1-(chloromethyl)pyrrole-2,5-dione (PubChem CID 24359) has the molecular formula C5H4ClNO2 and a molecular weight of 145.55 g/mol. Its IUPAC name is 1-(chloromethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(chloromethyl)pyrrole-2,5-dione
PubChem CID24359
Molecular FormulaC5H4ClNO2
Molecular Weight145.55 g/mol
Exact Mass144.99
IUPAC Name1-(chloromethyl)pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1CCl
InChIInChI=1S/C5H4ClNO2/c6-3-7-4(8)1-2-5(7)9/h1-2H,3H2
InChIKeySMQIAQVRHOQLKW-UHFFFAOYSA-N
XLogP0.11
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.55
LogP ≤ 50.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-Ethylmaleimide
CID 4362
N-Methylmaleimide
CID 70261
N-Allylmaleimide
CID 18098
N-Ethyl-d5-maleimide
CID 71309877
2,5-Dioxopyrrole-1-carbaldehyde
CID 18718364
1-(Iodomethyl)pyrrole-2,5-dione
CID 70129435
1-(Fluoromethyl)pyrrole-2,5-dione
CID 54232428
1-(2-Fluoroethyl)pyrrole-2,5-dione
CID 72574956
1-Acetyl-1,5-dihydro-2H-pyrrol-2-one
CID 20077772
carbonyl N-ethyl-maleimide
CID 132494032
3-Chloro-1-methyl-1H-pyrrole-2,5-dione
CID 16122804
1-(Methoxymethyl)pyrrole-2,5-dione
CID 19421213

Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)pyrrole-2,5-dione?
The IUPAC name of 1-(chloromethyl)pyrrole-2,5-dione (CID 24359) is 1-(chloromethyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(chloromethyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(chloromethyl)pyrrole-2,5-dione is O=C1C=CC(=O)N1CCl.
What is the InChIKey of 1-(chloromethyl)pyrrole-2,5-dione?
The InChIKey is SMQIAQVRHOQLKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4ClNO2/c6-3-7-4(8)1-2-5(7)9/h1-2H,3H2.
What are the key properties of 1-(chloromethyl)pyrrole-2,5-dione?
1-(chloromethyl)pyrrole-2,5-dione has a molecular weight of 145.55 g/mol, XLogP of 0.11, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)pyrrole-2,5-dione is sourced from PubChem (CID 24359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).