[3-[(2-bromoacetyl)amino]-2,5-dioxopyrrolidin-1-yl] propanoate

C9H11BrN2O5 — CID 172831841

IUPAC[3-[(2-bromoacetyl)amino]-2,5-dioxopyrrolidin-1-yl] propanoate
SMILESCCC(=O)ON1C(=O)CC(NC(=O)CBr)C1=O
InChIInChI=1S/C9H11BrN2O5/c1-2-8(15)17-12-7(14)3-5(9(12)16)11-6(13)4-10/h5H,2-4H2,1H3,(H,11,13)
InChIKeyVPQFRMURNPDMES-UHFFFAOYSA-N
MW307.10 g/mol
LogP-0.51
Rot. Bonds4

About [3-[(2-bromoacetyl)amino]-2,5-dioxopyrrolidin-1-yl] propanoate

[3-[(2-bromoacetyl)amino]-2,5-dioxopyrrolidin-1-yl] propanoate (PubChem CID 172831841) has the molecular formula C9H11BrN2O5 and a molecular weight of 307.10 g/mol. Its IUPAC name is [3-[(2-bromoacetyl)amino]-2,5-dioxopyrrolidin-1-yl] propanoate.

Molecular Properties

Compound Name[3-[(2-bromoacetyl)amino]-2,5-dioxopyrrolidin-1-yl] propanoate
PubChem CID172831841
Molecular FormulaC9H11BrN2O5
Molecular Weight307.10 g/mol
Exact Mass305.99
IUPAC Name[3-[(2-bromoacetyl)amino]-2,5-dioxopyrrolidin-1-yl] propanoate
SMILESCCC(=O)ON1C(=O)CC(NC(=O)CBr)C1=O
InChIInChI=1S/C9H11BrN2O5/c1-2-8(15)17-12-7(14)3-5(9(12)16)11-6(13)4-10/h5H,2-4H2,1H3,(H,11,13)
InChIKeyVPQFRMURNPDMES-UHFFFAOYSA-N
XLogP-0.51
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.10
LogP ≤ 5-0.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 [3-[(2-bromoacetyl)amino]-2,5-dioxopyrrolidin-1-yl] propanoate?
The IUPAC name of [3-[(2-bromoacetyl)amino]-2,5-dioxopyrrolidin-1-yl] propanoate (CID 172831841) is [3-[(2-bromoacetyl)amino]-2,5-dioxopyrrolidin-1-yl] propanoate.
What is the SMILES notation for [3-[(2-bromoacetyl)amino]-2,5-dioxopyrrolidin-1-yl] propanoate?
The canonical SMILES for [3-[(2-bromoacetyl)amino]-2,5-dioxopyrrolidin-1-yl] propanoate is CCC(=O)ON1C(=O)CC(NC(=O)CBr)C1=O.
What is the InChIKey of [3-[(2-bromoacetyl)amino]-2,5-dioxopyrrolidin-1-yl] propanoate?
The InChIKey is VPQFRMURNPDMES-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN2O5/c1-2-8(15)17-12-7(14)3-5(9(12)16)11-6(13)4-10/h5H,2-4H2,1H3,(H,11,13).
What are the key properties of [3-[(2-bromoacetyl)amino]-2,5-dioxopyrrolidin-1-yl] propanoate?
[3-[(2-bromoacetyl)amino]-2,5-dioxopyrrolidin-1-yl] propanoate has a molecular weight of 307.10 g/mol, XLogP of -0.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-bromoacetyl)amino]-2,5-dioxopyrrolidin-1-yl] propanoate is sourced from PubChem (CID 172831841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).