3-(5-amino-2-oxo-3H-indol-1-yl)-2,2-dimethylpropanenitrile

C13H15N3O — CID 115233774

IUPAC3-(5-amino-2-oxo-3H-indol-1-yl)-2,2-dimethylpropanenitrile
SMILESCC(C)(C#N)CN1C(=O)Cc2cc(N)ccc21
InChIInChI=1S/C13H15N3O/c1-13(2,7-14)8-16-11-4-3-10(15)5-9(11)6-12(16)17/h3-5H,6,8,15H2,1-2H3
InChIKeyNFMHMHBKGFFXMH-UHFFFAOYSA-N
MW229.28 g/mol
LogP1.71
Rot. Bonds2

About 3-(5-amino-2-oxo-3H-indol-1-yl)-2,2-dimethylpropanenitrile

3-(5-amino-2-oxo-3H-indol-1-yl)-2,2-dimethylpropanenitrile (PubChem CID 115233774) has the molecular formula C13H15N3O and a molecular weight of 229.28 g/mol. Its IUPAC name is 3-(5-amino-2-oxo-3H-indol-1-yl)-2,2-dimethylpropanenitrile.

Molecular Properties

Compound Name3-(5-amino-2-oxo-3H-indol-1-yl)-2,2-dimethylpropanenitrile
PubChem CID115233774
Molecular FormulaC13H15N3O
Molecular Weight229.28 g/mol
Exact Mass229.12
IUPAC Name3-(5-amino-2-oxo-3H-indol-1-yl)-2,2-dimethylpropanenitrile
SMILESCC(C)(C#N)CN1C(=O)Cc2cc(N)ccc21
InChIInChI=1S/C13H15N3O/c1-13(2,7-14)8-16-11-4-3-10(15)5-9(11)6-12(16)17/h3-5H,6,8,15H2,1-2H3
InChIKeyNFMHMHBKGFFXMH-UHFFFAOYSA-N
XLogP1.71
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5-amino-2-oxo-3H-indol-1-yl)-2,2-dimethylpropanenitrile?
The IUPAC name of 3-(5-amino-2-oxo-3H-indol-1-yl)-2,2-dimethylpropanenitrile (CID 115233774) is 3-(5-amino-2-oxo-3H-indol-1-yl)-2,2-dimethylpropanenitrile.
What is the SMILES notation for 3-(5-amino-2-oxo-3H-indol-1-yl)-2,2-dimethylpropanenitrile?
The canonical SMILES for 3-(5-amino-2-oxo-3H-indol-1-yl)-2,2-dimethylpropanenitrile is CC(C)(C#N)CN1C(=O)Cc2cc(N)ccc21.
What is the InChIKey of 3-(5-amino-2-oxo-3H-indol-1-yl)-2,2-dimethylpropanenitrile?
The InChIKey is NFMHMHBKGFFXMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O/c1-13(2,7-14)8-16-11-4-3-10(15)5-9(11)6-12(16)17/h3-5H,6,8,15H2,1-2H3.
What are the key properties of 3-(5-amino-2-oxo-3H-indol-1-yl)-2,2-dimethylpropanenitrile?
3-(5-amino-2-oxo-3H-indol-1-yl)-2,2-dimethylpropanenitrile has a molecular weight of 229.28 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-amino-2-oxo-3H-indol-1-yl)-2,2-dimethylpropanenitrile is sourced from PubChem (CID 115233774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).