2-(3-bromobutyl)isoindole-1,3-dione

C12H12BrNO2 — CID 4548516

IUPAC2-(3-bromobutyl)isoindole-1,3-dione
SMILESCC(Br)CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C12H12BrNO2/c1-8(13)6-7-14-11(15)9-4-2-3-5-10(9)12(14)16/h2-5,8H,6-7H2,1H3
InChIKeyUAGMPSBTOFTTGY-UHFFFAOYSA-N
MW282.14 g/mol
LogP2.46
Rot. Bonds3

About 2-(3-bromobutyl)isoindole-1,3-dione

2-(3-bromobutyl)isoindole-1,3-dione (PubChem CID 4548516) has the molecular formula C12H12BrNO2 and a molecular weight of 282.14 g/mol. Its IUPAC name is 2-(3-bromobutyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(3-bromobutyl)isoindole-1,3-dione
PubChem CID4548516
Molecular FormulaC12H12BrNO2
Molecular Weight282.14 g/mol
Exact Mass281.01
IUPAC Name2-(3-bromobutyl)isoindole-1,3-dione
SMILESCC(Br)CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C12H12BrNO2/c1-8(13)6-7-14-11(15)9-4-2-3-5-10(9)12(14)16/h2-5,8H,6-7H2,1H3
InChIKeyUAGMPSBTOFTTGY-UHFFFAOYSA-N
XLogP2.46
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.14
LogP ≤ 52.46
H-Bond Donors ≤ 50
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 2-(3-bromobutyl)isoindole-1,3-dione?
The IUPAC name of 2-(3-bromobutyl)isoindole-1,3-dione (CID 4548516) is 2-(3-bromobutyl)isoindole-1,3-dione.
What is the SMILES notation for 2-(3-bromobutyl)isoindole-1,3-dione?
The canonical SMILES for 2-(3-bromobutyl)isoindole-1,3-dione is CC(Br)CCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(3-bromobutyl)isoindole-1,3-dione?
The InChIKey is UAGMPSBTOFTTGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO2/c1-8(13)6-7-14-11(15)9-4-2-3-5-10(9)12(14)16/h2-5,8H,6-7H2,1H3.
What are the key properties of 2-(3-bromobutyl)isoindole-1,3-dione?
2-(3-bromobutyl)isoindole-1,3-dione has a molecular weight of 282.14 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromobutyl)isoindole-1,3-dione is sourced from PubChem (CID 4548516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).