2-bromopropanoic acid;pyrrole-2,5-dione

C7H8BrNO4 — CID 131740615

IUPAC2-bromopropanoic acid;pyrrole-2,5-dione
SMILESCC(Br)C(=O)O.O=C1C=CC(=O)N1
InChIInChI=1S/C4H3NO2.C3H5BrO2/c6-3-1-2-4(7)5-3;1-2(4)3(5)6/h1-2H,(H,5,6,7);2H,1H3,(H,5,6)
InChIKeyQFRAJEHOHQXKQQ-UHFFFAOYSA-N
MW250.05 g/mol
LogP0.05
Rot. Bonds1

About 2-bromopropanoic acid;pyrrole-2,5-dione

2-bromopropanoic acid;pyrrole-2,5-dione (PubChem CID 131740615) has the molecular formula C7H8BrNO4 and a molecular weight of 250.05 g/mol. Its IUPAC name is 2-bromopropanoic acid;pyrrole-2,5-dione.

Molecular Properties

Compound Name2-bromopropanoic acid;pyrrole-2,5-dione
PubChem CID131740615
Molecular FormulaC7H8BrNO4
Molecular Weight250.05 g/mol
Exact Mass248.96
IUPAC Name2-bromopropanoic acid;pyrrole-2,5-dione
SMILESCC(Br)C(=O)O.O=C1C=CC(=O)N1
InChIInChI=1S/C4H3NO2.C3H5BrO2/c6-3-1-2-4(7)5-3;1-2(4)3(5)6/h1-2H,(H,5,6,7);2H,1H3,(H,5,6)
InChIKeyQFRAJEHOHQXKQQ-UHFFFAOYSA-N
XLogP0.05
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.05
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromopropanoic acid;pyrrole-2,5-dione?
The IUPAC name of 2-bromopropanoic acid;pyrrole-2,5-dione (CID 131740615) is 2-bromopropanoic acid;pyrrole-2,5-dione.
What is the SMILES notation for 2-bromopropanoic acid;pyrrole-2,5-dione?
The canonical SMILES for 2-bromopropanoic acid;pyrrole-2,5-dione is CC(Br)C(=O)O.O=C1C=CC(=O)N1.
What is the InChIKey of 2-bromopropanoic acid;pyrrole-2,5-dione?
The InChIKey is QFRAJEHOHQXKQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3NO2.C3H5BrO2/c6-3-1-2-4(7)5-3;1-2(4)3(5)6/h1-2H,(H,5,6,7);2H,1H3,(H,5,6).
What are the key properties of 2-bromopropanoic acid;pyrrole-2,5-dione?
2-bromopropanoic acid;pyrrole-2,5-dione has a molecular weight of 250.05 g/mol, XLogP of 0.05, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromopropanoic acid;pyrrole-2,5-dione is sourced from PubChem (CID 131740615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).