4-(5,7-dimethyl-2,3-dioxoindol-1-yl)-2,2-dimethylbutanenitrile

C16H18N2O2 — CID 65253716

IUPAC4-(5,7-dimethyl-2,3-dioxoindol-1-yl)-2,2-dimethylbutanenitrile
SMILESCc1cc(C)c2c(c1)C(=O)C(=O)N2CCC(C)(C)C#N
InChIInChI=1S/C16H18N2O2/c1-10-7-11(2)13-12(8-10)14(19)15(20)18(13)6-5-16(3,4)9-17/h7-8H,5-6H2,1-4H3
InChIKeyNTAPMGQWWIBGPX-UHFFFAOYSA-N
MW270.33 g/mol
LogP2.77
Rot. Bonds3

About 4-(5,7-dimethyl-2,3-dioxoindol-1-yl)-2,2-dimethylbutanenitrile

4-(5,7-dimethyl-2,3-dioxoindol-1-yl)-2,2-dimethylbutanenitrile (PubChem CID 65253716) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is 4-(5,7-dimethyl-2,3-dioxoindol-1-yl)-2,2-dimethylbutanenitrile.

Molecular Properties

Compound Name4-(5,7-dimethyl-2,3-dioxoindol-1-yl)-2,2-dimethylbutanenitrile
PubChem CID65253716
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name4-(5,7-dimethyl-2,3-dioxoindol-1-yl)-2,2-dimethylbutanenitrile
SMILESCc1cc(C)c2c(c1)C(=O)C(=O)N2CCC(C)(C)C#N
InChIInChI=1S/C16H18N2O2/c1-10-7-11(2)13-12(8-10)14(19)15(20)18(13)6-5-16(3,4)9-17/h7-8H,5-6H2,1-4H3
InChIKeyNTAPMGQWWIBGPX-UHFFFAOYSA-N
XLogP2.77
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-Methylisatin
CID 16358
5,7-dimethyl-2,3-dihydro-1H-indole-2,3-dione
CID 38296
1-hexadecyl-1H-indole-2,3-dione
CID 3772674
1-Methyl-2,3-dioxo-2,3-dihydro-1H-indole-5-carbonitrile
CID 515953
1-Phenethylindoline-2,3-dione
CID 1894707
1-Dodecylindoline-2,3-dione
CID 1897797
1-((E)-3-phenylprop-2-enyl)indole-2,3-dione
CID 2057118
1-Allylisatin
CID 1713563
1-(propan-2-yl)-2,3-dihydro-1H-indole-2,3-dione
CID 2055049
5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinoline-1,2-dione
CID 2786143
1-(2-Oxo-2-phenyl-ethyl)-1H-indole-2,3-dione
CID 2054452
1-(3-phenylpropyl)-1H-indole-2,3-dione
CID 2282752

Frequently Asked Questions

What is the IUPAC name of 4-(5,7-dimethyl-2,3-dioxoindol-1-yl)-2,2-dimethylbutanenitrile?
The IUPAC name of 4-(5,7-dimethyl-2,3-dioxoindol-1-yl)-2,2-dimethylbutanenitrile (CID 65253716) is 4-(5,7-dimethyl-2,3-dioxoindol-1-yl)-2,2-dimethylbutanenitrile.
What is the SMILES notation for 4-(5,7-dimethyl-2,3-dioxoindol-1-yl)-2,2-dimethylbutanenitrile?
The canonical SMILES for 4-(5,7-dimethyl-2,3-dioxoindol-1-yl)-2,2-dimethylbutanenitrile is Cc1cc(C)c2c(c1)C(=O)C(=O)N2CCC(C)(C)C#N.
What is the InChIKey of 4-(5,7-dimethyl-2,3-dioxoindol-1-yl)-2,2-dimethylbutanenitrile?
The InChIKey is NTAPMGQWWIBGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-10-7-11(2)13-12(8-10)14(19)15(20)18(13)6-5-16(3,4)9-17/h7-8H,5-6H2,1-4H3.
What are the key properties of 4-(5,7-dimethyl-2,3-dioxoindol-1-yl)-2,2-dimethylbutanenitrile?
4-(5,7-dimethyl-2,3-dioxoindol-1-yl)-2,2-dimethylbutanenitrile has a molecular weight of 270.33 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,7-dimethyl-2,3-dioxoindol-1-yl)-2,2-dimethylbutanenitrile is sourced from PubChem (CID 65253716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).