3,4-dibromo-1-[3-(2,2-dimethylbutoxy)-2,2-dimethylpropyl]pyrrole-2,5-dione

C15H23Br2NO3 — CID 170966410

IUPAC3,4-dibromo-1-[3-(2,2-dimethylbutoxy)-2,2-dimethylpropyl]pyrrole-2,5-dione
SMILESCCC(C)(C)COCC(C)(C)CN1C(=O)C(Br)=C(Br)C1=O
InChIInChI=1S/C15H23Br2NO3/c1-6-14(2,3)8-21-9-15(4,5)7-18-12(19)10(16)11(17)13(18)20/h6-9H2,1-5H3
InChIKeyMEUWQYZSNGJYRE-UHFFFAOYSA-N
MW425.16 g/mol
LogP3.84
Rot. Bonds7

About 3,4-dibromo-1-[3-(2,2-dimethylbutoxy)-2,2-dimethylpropyl]pyrrole-2,5-dione

3,4-dibromo-1-[3-(2,2-dimethylbutoxy)-2,2-dimethylpropyl]pyrrole-2,5-dione (PubChem CID 170966410) has the molecular formula C15H23Br2NO3 and a molecular weight of 425.16 g/mol. Its IUPAC name is 3,4-dibromo-1-[3-(2,2-dimethylbutoxy)-2,2-dimethylpropyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3,4-dibromo-1-[3-(2,2-dimethylbutoxy)-2,2-dimethylpropyl]pyrrole-2,5-dione
PubChem CID170966410
Molecular FormulaC15H23Br2NO3
Molecular Weight425.16 g/mol
Exact Mass423.00
IUPAC Name3,4-dibromo-1-[3-(2,2-dimethylbutoxy)-2,2-dimethylpropyl]pyrrole-2,5-dione
SMILESCCC(C)(C)COCC(C)(C)CN1C(=O)C(Br)=C(Br)C1=O
InChIInChI=1S/C15H23Br2NO3/c1-6-14(2,3)8-21-9-15(4,5)7-18-12(19)10(16)11(17)13(18)20/h6-9H2,1-5H3
InChIKeyMEUWQYZSNGJYRE-UHFFFAOYSA-N
XLogP3.84
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.16
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-dibromo-1-[3-(2,2-dimethylbutoxy)-2,2-dimethylpropyl]pyrrole-2,5-dione?
The IUPAC name of 3,4-dibromo-1-[3-(2,2-dimethylbutoxy)-2,2-dimethylpropyl]pyrrole-2,5-dione (CID 170966410) is 3,4-dibromo-1-[3-(2,2-dimethylbutoxy)-2,2-dimethylpropyl]pyrrole-2,5-dione.
What is the SMILES notation for 3,4-dibromo-1-[3-(2,2-dimethylbutoxy)-2,2-dimethylpropyl]pyrrole-2,5-dione?
The canonical SMILES for 3,4-dibromo-1-[3-(2,2-dimethylbutoxy)-2,2-dimethylpropyl]pyrrole-2,5-dione is CCC(C)(C)COCC(C)(C)CN1C(=O)C(Br)=C(Br)C1=O.
What is the InChIKey of 3,4-dibromo-1-[3-(2,2-dimethylbutoxy)-2,2-dimethylpropyl]pyrrole-2,5-dione?
The InChIKey is MEUWQYZSNGJYRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23Br2NO3/c1-6-14(2,3)8-21-9-15(4,5)7-18-12(19)10(16)11(17)13(18)20/h6-9H2,1-5H3.
What are the key properties of 3,4-dibromo-1-[3-(2,2-dimethylbutoxy)-2,2-dimethylpropyl]pyrrole-2,5-dione?
3,4-dibromo-1-[3-(2,2-dimethylbutoxy)-2,2-dimethylpropyl]pyrrole-2,5-dione has a molecular weight of 425.16 g/mol, XLogP of 3.84, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dibromo-1-[3-(2,2-dimethylbutoxy)-2,2-dimethylpropyl]pyrrole-2,5-dione is sourced from PubChem (CID 170966410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).