methyl 3-(bromomethyl)-1-(1,3-dioxoisoindol-2-yl)aziridine-2-carboxylate

C13H11BrN2O4 — CID 4196861

IUPACmethyl 3-(bromomethyl)-1-(1,3-dioxoisoindol-2-yl)aziridine-2-carboxylate
SMILESCOC(=O)C1C(CBr)N1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H11BrN2O4/c1-20-13(19)10-9(6-14)15(10)16-11(17)7-4-2-3-5-8(7)12(16)18/h2-5,9-10H,6H2,1H3
InChIKeySILWPUNSWZQLOD-UHFFFAOYSA-N
MW339.15 g/mol
LogP0.82
Rot. Bonds3

About methyl 3-(bromomethyl)-1-(1,3-dioxoisoindol-2-yl)aziridine-2-carboxylate

methyl 3-(bromomethyl)-1-(1,3-dioxoisoindol-2-yl)aziridine-2-carboxylate (PubChem CID 4196861) has the molecular formula C13H11BrN2O4 and a molecular weight of 339.15 g/mol. Its IUPAC name is methyl 3-(bromomethyl)-1-(1,3-dioxoisoindol-2-yl)aziridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(bromomethyl)-1-(1,3-dioxoisoindol-2-yl)aziridine-2-carboxylate
PubChem CID4196861
Molecular FormulaC13H11BrN2O4
Molecular Weight339.15 g/mol
Exact Mass337.99
IUPAC Namemethyl 3-(bromomethyl)-1-(1,3-dioxoisoindol-2-yl)aziridine-2-carboxylate
SMILESCOC(=O)C1C(CBr)N1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H11BrN2O4/c1-20-13(19)10-9(6-14)15(10)16-11(17)7-4-2-3-5-8(7)12(16)18/h2-5,9-10H,6H2,1H3
InChIKeySILWPUNSWZQLOD-UHFFFAOYSA-N
XLogP0.82
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.15
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(bromomethyl)-1-(1,3-dioxoisoindol-2-yl)aziridine-2-carboxylate?
The IUPAC name of methyl 3-(bromomethyl)-1-(1,3-dioxoisoindol-2-yl)aziridine-2-carboxylate (CID 4196861) is methyl 3-(bromomethyl)-1-(1,3-dioxoisoindol-2-yl)aziridine-2-carboxylate.
What is the SMILES notation for methyl 3-(bromomethyl)-1-(1,3-dioxoisoindol-2-yl)aziridine-2-carboxylate?
The canonical SMILES for methyl 3-(bromomethyl)-1-(1,3-dioxoisoindol-2-yl)aziridine-2-carboxylate is COC(=O)C1C(CBr)N1N1C(=O)c2ccccc2C1=O.
What is the InChIKey of methyl 3-(bromomethyl)-1-(1,3-dioxoisoindol-2-yl)aziridine-2-carboxylate?
The InChIKey is SILWPUNSWZQLOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O4/c1-20-13(19)10-9(6-14)15(10)16-11(17)7-4-2-3-5-8(7)12(16)18/h2-5,9-10H,6H2,1H3.
What are the key properties of methyl 3-(bromomethyl)-1-(1,3-dioxoisoindol-2-yl)aziridine-2-carboxylate?
methyl 3-(bromomethyl)-1-(1,3-dioxoisoindol-2-yl)aziridine-2-carboxylate has a molecular weight of 339.15 g/mol, XLogP of 0.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(bromomethyl)-1-(1,3-dioxoisoindol-2-yl)aziridine-2-carboxylate is sourced from PubChem (CID 4196861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).