methyl 2-bromo-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoate

C9H12BrNO4 — CID 81092584

IUPACmethyl 2-bromo-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoate
SMILESCOC(=O)C(Br)CN1C(=O)CC(C)C1=O
InChIInChI=1S/C9H12BrNO4/c1-5-3-7(12)11(8(5)13)4-6(10)9(14)15-2/h5-6H,3-4H2,1-2H3
InChIKeyYUBFYOCEGRYEFQ-UHFFFAOYSA-N
MW278.10 g/mol
LogP0.32
Rot. Bonds3

About methyl 2-bromo-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoate

methyl 2-bromo-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoate (PubChem CID 81092584) has the molecular formula C9H12BrNO4 and a molecular weight of 278.10 g/mol. Its IUPAC name is methyl 2-bromo-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoate
PubChem CID81092584
Molecular FormulaC9H12BrNO4
Molecular Weight278.10 g/mol
Exact Mass276.99
IUPAC Namemethyl 2-bromo-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoate
SMILESCOC(=O)C(Br)CN1C(=O)CC(C)C1=O
InChIInChI=1S/C9H12BrNO4/c1-5-3-7(12)11(8(5)13)4-6(10)9(14)15-2/h5-6H,3-4H2,1-2H3
InChIKeyYUBFYOCEGRYEFQ-UHFFFAOYSA-N
XLogP0.32
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.10
LogP ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 methyl 2-bromo-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoate?
The IUPAC name of methyl 2-bromo-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoate (CID 81092584) is methyl 2-bromo-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoate.
What is the SMILES notation for methyl 2-bromo-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoate?
The canonical SMILES for methyl 2-bromo-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoate is COC(=O)C(Br)CN1C(=O)CC(C)C1=O.
What is the InChIKey of methyl 2-bromo-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoate?
The InChIKey is YUBFYOCEGRYEFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNO4/c1-5-3-7(12)11(8(5)13)4-6(10)9(14)15-2/h5-6H,3-4H2,1-2H3.
What are the key properties of methyl 2-bromo-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoate?
methyl 2-bromo-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoate has a molecular weight of 278.10 g/mol, XLogP of 0.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoate is sourced from PubChem (CID 81092584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).