5-(1-bromoethyl)isoindole-1,3-dione;tert-butyl formate

C15H18BrNO4 — CID 174463115

IUPAC5-(1-bromoethyl)isoindole-1,3-dione;tert-butyl formate
SMILESCC(Br)c1ccc2c(c1)C(=O)NC2=O.CC(C)(C)OC=O
InChIInChI=1S/C10H8BrNO2.C5H10O2/c1-5(11)6-2-3-7-8(4-6)10(14)12-9(7)13;1-5(2,3)7-4-6/h2-5H,1H3,(H,12,13,14);4H,1-3H3
InChIKeyMGFANKUWVNYZEB-UHFFFAOYSA-N
MW356.22 g/mol
LogP2.98
Rot. Bonds2

About 5-(1-bromoethyl)isoindole-1,3-dione;tert-butyl formate

5-(1-bromoethyl)isoindole-1,3-dione;tert-butyl formate (PubChem CID 174463115) has the molecular formula C15H18BrNO4 and a molecular weight of 356.22 g/mol. Its IUPAC name is 5-(1-bromoethyl)isoindole-1,3-dione;tert-butyl formate.

Molecular Properties

Compound Name5-(1-bromoethyl)isoindole-1,3-dione;tert-butyl formate
PubChem CID174463115
Molecular FormulaC15H18BrNO4
Molecular Weight356.22 g/mol
Exact Mass355.04
IUPAC Name5-(1-bromoethyl)isoindole-1,3-dione;tert-butyl formate
SMILESCC(Br)c1ccc2c(c1)C(=O)NC2=O.CC(C)(C)OC=O
InChIInChI=1S/C10H8BrNO2.C5H10O2/c1-5(11)6-2-3-7-8(4-6)10(14)12-9(7)13;1-5(2,3)7-4-6/h2-5H,1H3,(H,12,13,14);4H,1-3H3
InChIKeyMGFANKUWVNYZEB-UHFFFAOYSA-N
XLogP2.98
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.22
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 5-(1-bromoethyl)isoindole-1,3-dione;tert-butyl formate?
The IUPAC name of 5-(1-bromoethyl)isoindole-1,3-dione;tert-butyl formate (CID 174463115) is 5-(1-bromoethyl)isoindole-1,3-dione;tert-butyl formate.
What is the SMILES notation for 5-(1-bromoethyl)isoindole-1,3-dione;tert-butyl formate?
The canonical SMILES for 5-(1-bromoethyl)isoindole-1,3-dione;tert-butyl formate is CC(Br)c1ccc2c(c1)C(=O)NC2=O.CC(C)(C)OC=O.
What is the InChIKey of 5-(1-bromoethyl)isoindole-1,3-dione;tert-butyl formate?
The InChIKey is MGFANKUWVNYZEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrNO2.C5H10O2/c1-5(11)6-2-3-7-8(4-6)10(14)12-9(7)13;1-5(2,3)7-4-6/h2-5H,1H3,(H,12,13,14);4H,1-3H3.
What are the key properties of 5-(1-bromoethyl)isoindole-1,3-dione;tert-butyl formate?
5-(1-bromoethyl)isoindole-1,3-dione;tert-butyl formate has a molecular weight of 356.22 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-bromoethyl)isoindole-1,3-dione;tert-butyl formate is sourced from PubChem (CID 174463115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).