2,2-dimethyl-5-(2-oxo-5-propylazepan-1-yl)pentanenitrile

C16H28N2O — CID 65257593

IUPAC2,2-dimethyl-5-(2-oxo-5-propylazepan-1-yl)pentanenitrile
SMILESCCCC1CCC(=O)N(CCCC(C)(C)C#N)CC1
InChIInChI=1S/C16H28N2O/c1-4-6-14-7-8-15(19)18(12-9-14)11-5-10-16(2,3)13-17/h14H,4-12H2,1-3H3
InChIKeyPCSZDZLVBOADHV-UHFFFAOYSA-N
MW264.41 g/mol
LogP3.75
Rot. Bonds6

About 2,2-dimethyl-5-(2-oxo-5-propylazepan-1-yl)pentanenitrile

2,2-dimethyl-5-(2-oxo-5-propylazepan-1-yl)pentanenitrile (PubChem CID 65257593) has the molecular formula C16H28N2O and a molecular weight of 264.41 g/mol. Its IUPAC name is 2,2-dimethyl-5-(2-oxo-5-propylazepan-1-yl)pentanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-5-(2-oxo-5-propylazepan-1-yl)pentanenitrile
PubChem CID65257593
Molecular FormulaC16H28N2O
Molecular Weight264.41 g/mol
Exact Mass264.22
IUPAC Name2,2-dimethyl-5-(2-oxo-5-propylazepan-1-yl)pentanenitrile
SMILESCCCC1CCC(=O)N(CCCC(C)(C)C#N)CC1
InChIInChI=1S/C16H28N2O/c1-4-6-14-7-8-15(19)18(12-9-14)11-5-10-16(2,3)13-17/h14H,4-12H2,1-3H3
InChIKeyPCSZDZLVBOADHV-UHFFFAOYSA-N
XLogP3.75
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2,2-dimethyl-5-(2-oxo-5-propylazepan-1-yl)pentanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2-dimethyl-5-(2-oxopiperidin-1-yl)pentanenitrile
CID 65257372
1-(3-methylsulfanylpropyl)-5-propylazepan-2-one
CID 103857956
2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)butanenitrile
CID 65251724
2,2-dimethyl-5-(4-methyl-2,3-dioxopiperazin-1-yl)pentanenitrile
CID 65257211
2,2-dimethyl-5-(3-oxomorpholin-4-yl)pentanenitrile
CID 115278486
1-[(2R)-2-hydroxypropyl]-5-propylazepan-2-one
CID 103935393
5-(4-ethylazepan-1-yl)-2,2-dimethylpentanenitrile
CID 65257368
1-[2-[(tert-butylamino)methyl]prop-2-enyl]-5-propylazepan-2-one
CID 103072525
1,5-dibutylpiperidin-2-one
CID 139951277
2,2-dimethyl-6-(4-methyl-2,3-dioxopiperazin-1-yl)hexanenitrile
CID 106710237
2,2-dimethyl-6-(4-methyl-2-oxopyrrolidin-1-yl)hexanenitrile
CID 106710243
5-(2,4-dioxoimidazolidin-1-yl)-2,2-dimethylpentanenitrile
CID 65254881

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-(2-oxo-5-propylazepan-1-yl)pentanenitrile?
The IUPAC name of 2,2-dimethyl-5-(2-oxo-5-propylazepan-1-yl)pentanenitrile (CID 65257593) is 2,2-dimethyl-5-(2-oxo-5-propylazepan-1-yl)pentanenitrile.
What is the SMILES notation for 2,2-dimethyl-5-(2-oxo-5-propylazepan-1-yl)pentanenitrile?
The canonical SMILES for 2,2-dimethyl-5-(2-oxo-5-propylazepan-1-yl)pentanenitrile is CCCC1CCC(=O)N(CCCC(C)(C)C#N)CC1.
What is the InChIKey of 2,2-dimethyl-5-(2-oxo-5-propylazepan-1-yl)pentanenitrile?
The InChIKey is PCSZDZLVBOADHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O/c1-4-6-14-7-8-15(19)18(12-9-14)11-5-10-16(2,3)13-17/h14H,4-12H2,1-3H3.
What are the key properties of 2,2-dimethyl-5-(2-oxo-5-propylazepan-1-yl)pentanenitrile?
2,2-dimethyl-5-(2-oxo-5-propylazepan-1-yl)pentanenitrile has a molecular weight of 264.41 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-(2-oxo-5-propylazepan-1-yl)pentanenitrile is sourced from PubChem (CID 65257593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).