propanoyl chloride;pyrrole-2,5-dione

C7H8ClNO3 — CID 71339860

IUPACpropanoyl chloride;pyrrole-2,5-dione
SMILESCCC(=O)Cl.O=C1C=CC(=O)N1
InChIInChI=1S/C4H3NO2.C3H5ClO/c6-3-1-2-4(7)5-3;1-2-3(4)5/h1-2H,(H,5,6,7);2H2,1H3
InChIKeyBTACLXSJLISKBZ-UHFFFAOYSA-N
MW189.60 g/mol
LogP0.36
Rot. Bonds1

About propanoyl chloride;pyrrole-2,5-dione

propanoyl chloride;pyrrole-2,5-dione (PubChem CID 71339860) has the molecular formula C7H8ClNO3 and a molecular weight of 189.60 g/mol. Its IUPAC name is propanoyl chloride;pyrrole-2,5-dione.

Molecular Properties

Compound Namepropanoyl chloride;pyrrole-2,5-dione
PubChem CID71339860
Molecular FormulaC7H8ClNO3
Molecular Weight189.60 g/mol
Exact Mass189.02
IUPAC Namepropanoyl chloride;pyrrole-2,5-dione
SMILESCCC(=O)Cl.O=C1C=CC(=O)N1
InChIInChI=1S/C4H3NO2.C3H5ClO/c6-3-1-2-4(7)5-3;1-2-3(4)5/h1-2H,(H,5,6,7);2H2,1H3
InChIKeyBTACLXSJLISKBZ-UHFFFAOYSA-N
XLogP0.36
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.60
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propanoyl chloride;pyrrole-2,5-dione?
The IUPAC name of propanoyl chloride;pyrrole-2,5-dione (CID 71339860) is propanoyl chloride;pyrrole-2,5-dione.
What is the SMILES notation for propanoyl chloride;pyrrole-2,5-dione?
The canonical SMILES for propanoyl chloride;pyrrole-2,5-dione is CCC(=O)Cl.O=C1C=CC(=O)N1.
What is the InChIKey of propanoyl chloride;pyrrole-2,5-dione?
The InChIKey is BTACLXSJLISKBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3NO2.C3H5ClO/c6-3-1-2-4(7)5-3;1-2-3(4)5/h1-2H,(H,5,6,7);2H2,1H3.
What are the key properties of propanoyl chloride;pyrrole-2,5-dione?
propanoyl chloride;pyrrole-2,5-dione has a molecular weight of 189.60 g/mol, XLogP of 0.36, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propanoyl chloride;pyrrole-2,5-dione is sourced from PubChem (CID 71339860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).