5-(5-bromo-2,3-dioxoindol-1-yl)-2,2-dimethylpentanenitrile

C15H15BrN2O2 — CID 65255661

IUPAC5-(5-bromo-2,3-dioxoindol-1-yl)-2,2-dimethylpentanenitrile
SMILESCC(C)(C#N)CCCN1C(=O)C(=O)c2cc(Br)ccc21
InChIInChI=1S/C15H15BrN2O2/c1-15(2,9-17)6-3-7-18-12-5-4-10(16)8-11(12)13(19)14(18)20/h4-5,8H,3,6-7H2,1-2H3
InChIKeyWMXWSLZOSCAQHI-UHFFFAOYSA-N
MW335.20 g/mol
LogP3.31
Rot. Bonds4

About 5-(5-bromo-2,3-dioxoindol-1-yl)-2,2-dimethylpentanenitrile

5-(5-bromo-2,3-dioxoindol-1-yl)-2,2-dimethylpentanenitrile (PubChem CID 65255661) has the molecular formula C15H15BrN2O2 and a molecular weight of 335.20 g/mol. Its IUPAC name is 5-(5-bromo-2,3-dioxoindol-1-yl)-2,2-dimethylpentanenitrile.

Molecular Properties

Compound Name5-(5-bromo-2,3-dioxoindol-1-yl)-2,2-dimethylpentanenitrile
PubChem CID65255661
Molecular FormulaC15H15BrN2O2
Molecular Weight335.20 g/mol
Exact Mass334.03
IUPAC Name5-(5-bromo-2,3-dioxoindol-1-yl)-2,2-dimethylpentanenitrile
SMILESCC(C)(C#N)CCCN1C(=O)C(=O)c2cc(Br)ccc21
InChIInChI=1S/C15H15BrN2O2/c1-15(2,9-17)6-3-7-18-12-5-4-10(16)8-11(12)13(19)14(18)20/h4-5,8H,3,6-7H2,1-2H3
InChIKeyWMXWSLZOSCAQHI-UHFFFAOYSA-N
XLogP3.31
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.20
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(5-bromo-2,3-dioxoindol-1-yl)-2,2-dimethylpentanenitrile?
The IUPAC name of 5-(5-bromo-2,3-dioxoindol-1-yl)-2,2-dimethylpentanenitrile (CID 65255661) is 5-(5-bromo-2,3-dioxoindol-1-yl)-2,2-dimethylpentanenitrile.
What is the SMILES notation for 5-(5-bromo-2,3-dioxoindol-1-yl)-2,2-dimethylpentanenitrile?
The canonical SMILES for 5-(5-bromo-2,3-dioxoindol-1-yl)-2,2-dimethylpentanenitrile is CC(C)(C#N)CCCN1C(=O)C(=O)c2cc(Br)ccc21.
What is the InChIKey of 5-(5-bromo-2,3-dioxoindol-1-yl)-2,2-dimethylpentanenitrile?
The InChIKey is WMXWSLZOSCAQHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O2/c1-15(2,9-17)6-3-7-18-12-5-4-10(16)8-11(12)13(19)14(18)20/h4-5,8H,3,6-7H2,1-2H3.
What are the key properties of 5-(5-bromo-2,3-dioxoindol-1-yl)-2,2-dimethylpentanenitrile?
5-(5-bromo-2,3-dioxoindol-1-yl)-2,2-dimethylpentanenitrile has a molecular weight of 335.20 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromo-2,3-dioxoindol-1-yl)-2,2-dimethylpentanenitrile is sourced from PubChem (CID 65255661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).