7a-(2-bromoethyl)-3aH-isoindole-1,3-dione

C10H10BrNO2 — CID 19898904

IUPAC7a-(2-bromoethyl)-3aH-isoindole-1,3-dione
SMILESO=C1NC(=O)C2(CCBr)C=CC=CC12
InChIInChI=1S/C10H10BrNO2/c11-6-5-10-4-2-1-3-7(10)8(13)12-9(10)14/h1-4,7H,5-6H2,(H,12,13,14)
InChIKeyPDBRRKKIORVMOP-UHFFFAOYSA-N
MW256.10 g/mol
LogP1.16
Rot. Bonds2

About 7a-(2-bromoethyl)-3aH-isoindole-1,3-dione

7a-(2-bromoethyl)-3aH-isoindole-1,3-dione (PubChem CID 19898904) has the molecular formula C10H10BrNO2 and a molecular weight of 256.10 g/mol. Its IUPAC name is 7a-(2-bromoethyl)-3aH-isoindole-1,3-dione.

Molecular Properties

Compound Name7a-(2-bromoethyl)-3aH-isoindole-1,3-dione
PubChem CID19898904
Molecular FormulaC10H10BrNO2
Molecular Weight256.10 g/mol
Exact Mass254.99
IUPAC Name7a-(2-bromoethyl)-3aH-isoindole-1,3-dione
SMILESO=C1NC(=O)C2(CCBr)C=CC=CC12
InChIInChI=1S/C10H10BrNO2/c11-6-5-10-4-2-1-3-7(10)8(13)12-9(10)14/h1-4,7H,5-6H2,(H,12,13,14)
InChIKeyPDBRRKKIORVMOP-UHFFFAOYSA-N
XLogP1.16
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.10
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 7a-(2-bromoethyl)-3aH-isoindole-1,3-dione?
The IUPAC name of 7a-(2-bromoethyl)-3aH-isoindole-1,3-dione (CID 19898904) is 7a-(2-bromoethyl)-3aH-isoindole-1,3-dione.
What is the SMILES notation for 7a-(2-bromoethyl)-3aH-isoindole-1,3-dione?
The canonical SMILES for 7a-(2-bromoethyl)-3aH-isoindole-1,3-dione is O=C1NC(=O)C2(CCBr)C=CC=CC12.
What is the InChIKey of 7a-(2-bromoethyl)-3aH-isoindole-1,3-dione?
The InChIKey is PDBRRKKIORVMOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNO2/c11-6-5-10-4-2-1-3-7(10)8(13)12-9(10)14/h1-4,7H,5-6H2,(H,12,13,14).
What are the key properties of 7a-(2-bromoethyl)-3aH-isoindole-1,3-dione?
7a-(2-bromoethyl)-3aH-isoindole-1,3-dione has a molecular weight of 256.10 g/mol, XLogP of 1.16, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7a-(2-bromoethyl)-3aH-isoindole-1,3-dione is sourced from PubChem (CID 19898904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).