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

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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).