6-(7-bromo-2,3-dioxoindol-1-yl)-2,2-dimethylhexanenitrile

C16H17BrN2O2 — CID 106712913

IUPAC6-(7-bromo-2,3-dioxoindol-1-yl)-2,2-dimethylhexanenitrile
SMILESCC(C)(C#N)CCCCN1C(=O)C(=O)c2cccc(Br)c21
InChIInChI=1S/C16H17BrN2O2/c1-16(2,10-18)8-3-4-9-19-13-11(14(20)15(19)21)6-5-7-12(13)17/h5-7H,3-4,8-9H2,1-2H3
InChIKeyPFAUDDRPXWSPNU-UHFFFAOYSA-N
MW349.23 g/mol
LogP3.70
Rot. Bonds5

About 6-(7-bromo-2,3-dioxoindol-1-yl)-2,2-dimethylhexanenitrile

6-(7-bromo-2,3-dioxoindol-1-yl)-2,2-dimethylhexanenitrile (PubChem CID 106712913) has the molecular formula C16H17BrN2O2 and a molecular weight of 349.23 g/mol. Its IUPAC name is 6-(7-bromo-2,3-dioxoindol-1-yl)-2,2-dimethylhexanenitrile.

Molecular Properties

Compound Name6-(7-bromo-2,3-dioxoindol-1-yl)-2,2-dimethylhexanenitrile
PubChem CID106712913
Molecular FormulaC16H17BrN2O2
Molecular Weight349.23 g/mol
Exact Mass348.05
IUPAC Name6-(7-bromo-2,3-dioxoindol-1-yl)-2,2-dimethylhexanenitrile
SMILESCC(C)(C#N)CCCCN1C(=O)C(=O)c2cccc(Br)c21
InChIInChI=1S/C16H17BrN2O2/c1-16(2,10-18)8-3-4-9-19-13-11(14(20)15(19)21)6-5-7-12(13)17/h5-7H,3-4,8-9H2,1-2H3
InChIKeyPFAUDDRPXWSPNU-UHFFFAOYSA-N
XLogP3.70
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.23
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-bromo-1-pentylindole-2,3-dione
CID 61356330
7-bromo-1-(5-hydroxypentyl)indole-2,3-dione
CID 62226920
4-(7-bromo-5-fluoro-2,3-dioxoindol-1-yl)-2,2-dimethylbutanenitrile
CID 65252928
5-(5-bromo-2,3-dioxoindol-1-yl)-2,2-dimethylpentanenitrile
CID 65255661
6-(6-fluoro-2,3-dioxoindol-1-yl)-2,2-dimethylhexanenitrile
CID 106712908
7-bromo-1-(2-hydroxyethyl)indole-2,3-dione
CID 61357109
7-bromo-1-pent-3-ynylindole-2,3-dione
CID 104808154
7-bromo-1-[2-(methylamino)ethyl]indole-2,3-dione
CID 61387766
7-bromo-1-(2-methoxyethyl)indole-2,3-dione
CID 60726633
5-(5-ethyl-2,3-dioxoindol-1-yl)-2,2-dimethylpentanenitrile
CID 65255931
5-(7-methyl-2,3-dioxoindol-1-yl)pentanenitrile
CID 54965736
7-bromo-1-(2-methylidenebutyl)indole-2,3-dione
CID 66046443

Frequently Asked Questions

What is the IUPAC name of 6-(7-bromo-2,3-dioxoindol-1-yl)-2,2-dimethylhexanenitrile?
The IUPAC name of 6-(7-bromo-2,3-dioxoindol-1-yl)-2,2-dimethylhexanenitrile (CID 106712913) is 6-(7-bromo-2,3-dioxoindol-1-yl)-2,2-dimethylhexanenitrile.
What is the SMILES notation for 6-(7-bromo-2,3-dioxoindol-1-yl)-2,2-dimethylhexanenitrile?
The canonical SMILES for 6-(7-bromo-2,3-dioxoindol-1-yl)-2,2-dimethylhexanenitrile is CC(C)(C#N)CCCCN1C(=O)C(=O)c2cccc(Br)c21.
What is the InChIKey of 6-(7-bromo-2,3-dioxoindol-1-yl)-2,2-dimethylhexanenitrile?
The InChIKey is PFAUDDRPXWSPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O2/c1-16(2,10-18)8-3-4-9-19-13-11(14(20)15(19)21)6-5-7-12(13)17/h5-7H,3-4,8-9H2,1-2H3.
What are the key properties of 6-(7-bromo-2,3-dioxoindol-1-yl)-2,2-dimethylhexanenitrile?
6-(7-bromo-2,3-dioxoindol-1-yl)-2,2-dimethylhexanenitrile has a molecular weight of 349.23 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(7-bromo-2,3-dioxoindol-1-yl)-2,2-dimethylhexanenitrile is sourced from PubChem (CID 106712913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).