3-prop-2-enylpyrrole-2,5-dione;hydrobromide

C7H8BrNO2 — CID 174703436

IUPAC3-prop-2-enylpyrrole-2,5-dione;hydrobromide
SMILESBr.C=CCC1=CC(=O)NC1=O
InChIInChI=1S/C7H7NO2.BrH/c1-2-3-5-4-6(9)8-7(5)10;/h2,4H,1,3H2,(H,8,9,10);1H
InChIKeyUAPLVXKBRNQNQD-UHFFFAOYSA-N
MW218.05 g/mol
LogP0.72
Rot. Bonds2

About 3-prop-2-enylpyrrole-2,5-dione;hydrobromide

3-prop-2-enylpyrrole-2,5-dione;hydrobromide (PubChem CID 174703436) has the molecular formula C7H8BrNO2 and a molecular weight of 218.05 g/mol. Its IUPAC name is 3-prop-2-enylpyrrole-2,5-dione;hydrobromide.

Molecular Properties

Compound Name3-prop-2-enylpyrrole-2,5-dione;hydrobromide
PubChem CID174703436
Molecular FormulaC7H8BrNO2
Molecular Weight218.05 g/mol
Exact Mass216.97
IUPAC Name3-prop-2-enylpyrrole-2,5-dione;hydrobromide
SMILESBr.C=CCC1=CC(=O)NC1=O
InChIInChI=1S/C7H7NO2.BrH/c1-2-3-5-4-6(9)8-7(5)10;/h2,4H,1,3H2,(H,8,9,10);1H
InChIKeyUAPLVXKBRNQNQD-UHFFFAOYSA-N
XLogP0.72
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.05
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-prop-2-enylpyrrole-2,5-dione;hydrobromide?
The IUPAC name of 3-prop-2-enylpyrrole-2,5-dione;hydrobromide (CID 174703436) is 3-prop-2-enylpyrrole-2,5-dione;hydrobromide.
What is the SMILES notation for 3-prop-2-enylpyrrole-2,5-dione;hydrobromide?
The canonical SMILES for 3-prop-2-enylpyrrole-2,5-dione;hydrobromide is Br.C=CCC1=CC(=O)NC1=O.
What is the InChIKey of 3-prop-2-enylpyrrole-2,5-dione;hydrobromide?
The InChIKey is UAPLVXKBRNQNQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO2.BrH/c1-2-3-5-4-6(9)8-7(5)10;/h2,4H,1,3H2,(H,8,9,10);1H.
What are the key properties of 3-prop-2-enylpyrrole-2,5-dione;hydrobromide?
3-prop-2-enylpyrrole-2,5-dione;hydrobromide has a molecular weight of 218.05 g/mol, XLogP of 0.72, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-enylpyrrole-2,5-dione;hydrobromide is sourced from PubChem (CID 174703436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).