4-bromo-2-butylisoindole-1,3-dione

C12H12BrNO2 — CID 71342941

IUPAC4-bromo-2-butylisoindole-1,3-dione
SMILESCCCCN1C(=O)c2cccc(Br)c2C1=O
InChIInChI=1S/C12H12BrNO2/c1-2-3-7-14-11(15)8-5-4-6-9(13)10(8)12(14)16/h4-6H,2-3,7H2,1H3
InChIKeyHOWRJUPNTLXTQE-UHFFFAOYSA-N
MW282.14 g/mol
LogP2.85
Rot. Bonds3

About 4-bromo-2-butylisoindole-1,3-dione

4-bromo-2-butylisoindole-1,3-dione (PubChem CID 71342941) has the molecular formula C12H12BrNO2 and a molecular weight of 282.14 g/mol. Its IUPAC name is 4-bromo-2-butylisoindole-1,3-dione.

Molecular Properties

Compound Name4-bromo-2-butylisoindole-1,3-dione
PubChem CID71342941
Molecular FormulaC12H12BrNO2
Molecular Weight282.14 g/mol
Exact Mass281.01
IUPAC Name4-bromo-2-butylisoindole-1,3-dione
SMILESCCCCN1C(=O)c2cccc(Br)c2C1=O
InChIInChI=1S/C12H12BrNO2/c1-2-3-7-14-11(15)8-5-4-6-9(13)10(8)12(14)16/h4-6H,2-3,7H2,1H3
InChIKeyHOWRJUPNTLXTQE-UHFFFAOYSA-N
XLogP2.85
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 ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-butylisoindole-1,3-dione?
The IUPAC name of 4-bromo-2-butylisoindole-1,3-dione (CID 71342941) is 4-bromo-2-butylisoindole-1,3-dione.
What is the SMILES notation for 4-bromo-2-butylisoindole-1,3-dione?
The canonical SMILES for 4-bromo-2-butylisoindole-1,3-dione is CCCCN1C(=O)c2cccc(Br)c2C1=O.
What is the InChIKey of 4-bromo-2-butylisoindole-1,3-dione?
The InChIKey is HOWRJUPNTLXTQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO2/c1-2-3-7-14-11(15)8-5-4-6-9(13)10(8)12(14)16/h4-6H,2-3,7H2,1H3.
What are the key properties of 4-bromo-2-butylisoindole-1,3-dione?
4-bromo-2-butylisoindole-1,3-dione has a molecular weight of 282.14 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-butylisoindole-1,3-dione is sourced from PubChem (CID 71342941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).