3-(5-tert-butyl-2-oxoazepan-1-yl)propanenitrile

C13H22N2O — CID 24793506

IUPAC3-(5-tert-butyl-2-oxoazepan-1-yl)propanenitrile
SMILESCC(C)(C)C1CCC(=O)N(CCC#N)CC1
InChIInChI=1S/C13H22N2O/c1-13(2,3)11-5-6-12(16)15(10-7-11)9-4-8-14/h11H,4-7,9-10H2,1-3H3
InChIKeyPXNSWZQFNQLAAA-UHFFFAOYSA-N
MW222.33 g/mol
LogP2.57
Rot. Bonds2

About 3-(5-tert-butyl-2-oxoazepan-1-yl)propanenitrile

3-(5-tert-butyl-2-oxoazepan-1-yl)propanenitrile (PubChem CID 24793506) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is 3-(5-tert-butyl-2-oxoazepan-1-yl)propanenitrile.

Molecular Properties

Compound Name3-(5-tert-butyl-2-oxoazepan-1-yl)propanenitrile
PubChem CID24793506
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name3-(5-tert-butyl-2-oxoazepan-1-yl)propanenitrile
SMILESCC(C)(C)C1CCC(=O)N(CCC#N)CC1
InChIInChI=1S/C13H22N2O/c1-13(2,3)11-5-6-12(16)15(10-7-11)9-4-8-14/h11H,4-7,9-10H2,1-3H3
InChIKeyPXNSWZQFNQLAAA-UHFFFAOYSA-N
XLogP2.57
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(5-tert-butyl-2-oxoazepan-1-yl)propanenitrile?
The IUPAC name of 3-(5-tert-butyl-2-oxoazepan-1-yl)propanenitrile (CID 24793506) is 3-(5-tert-butyl-2-oxoazepan-1-yl)propanenitrile.
What is the SMILES notation for 3-(5-tert-butyl-2-oxoazepan-1-yl)propanenitrile?
The canonical SMILES for 3-(5-tert-butyl-2-oxoazepan-1-yl)propanenitrile is CC(C)(C)C1CCC(=O)N(CCC#N)CC1.
What is the InChIKey of 3-(5-tert-butyl-2-oxoazepan-1-yl)propanenitrile?
The InChIKey is PXNSWZQFNQLAAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O/c1-13(2,3)11-5-6-12(16)15(10-7-11)9-4-8-14/h11H,4-7,9-10H2,1-3H3.
What are the key properties of 3-(5-tert-butyl-2-oxoazepan-1-yl)propanenitrile?
3-(5-tert-butyl-2-oxoazepan-1-yl)propanenitrile has a molecular weight of 222.33 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-tert-butyl-2-oxoazepan-1-yl)propanenitrile is sourced from PubChem (CID 24793506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).