5-(2-oxo-1,4-diazepan-1-yl)pentanenitrile

C10H17N3O — CID 65362229

IUPAC5-(2-oxo-1,4-diazepan-1-yl)pentanenitrile
SMILESN#CCCCCN1CCCNCC1=O
InChIInChI=1S/C10H17N3O/c11-5-2-1-3-7-13-8-4-6-12-9-10(13)14/h12H,1-4,6-9H2
InChIKeyMZAIARZVIYYIFJ-UHFFFAOYSA-N
MW195.27 g/mol
LogP0.50
Rot. Bonds4

About 5-(2-oxo-1,4-diazepan-1-yl)pentanenitrile

5-(2-oxo-1,4-diazepan-1-yl)pentanenitrile (PubChem CID 65362229) has the molecular formula C10H17N3O and a molecular weight of 195.27 g/mol. Its IUPAC name is 5-(2-oxo-1,4-diazepan-1-yl)pentanenitrile.

Molecular Properties

Compound Name5-(2-oxo-1,4-diazepan-1-yl)pentanenitrile
PubChem CID65362229
Molecular FormulaC10H17N3O
Molecular Weight195.27 g/mol
Exact Mass195.14
IUPAC Name5-(2-oxo-1,4-diazepan-1-yl)pentanenitrile
SMILESN#CCCCCN1CCCNCC1=O
InChIInChI=1S/C10H17N3O/c11-5-2-1-3-7-13-8-4-6-12-9-10(13)14/h12H,1-4,6-9H2
InChIKeyMZAIARZVIYYIFJ-UHFFFAOYSA-N
XLogP0.50
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.27
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-oxo-1,4-diazepan-1-yl)pentanenitrile?
The IUPAC name of 5-(2-oxo-1,4-diazepan-1-yl)pentanenitrile (CID 65362229) is 5-(2-oxo-1,4-diazepan-1-yl)pentanenitrile.
What is the SMILES notation for 5-(2-oxo-1,4-diazepan-1-yl)pentanenitrile?
The canonical SMILES for 5-(2-oxo-1,4-diazepan-1-yl)pentanenitrile is N#CCCCCN1CCCNCC1=O.
What is the InChIKey of 5-(2-oxo-1,4-diazepan-1-yl)pentanenitrile?
The InChIKey is MZAIARZVIYYIFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O/c11-5-2-1-3-7-13-8-4-6-12-9-10(13)14/h12H,1-4,6-9H2.
What are the key properties of 5-(2-oxo-1,4-diazepan-1-yl)pentanenitrile?
5-(2-oxo-1,4-diazepan-1-yl)pentanenitrile has a molecular weight of 195.27 g/mol, XLogP of 0.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-oxo-1,4-diazepan-1-yl)pentanenitrile is sourced from PubChem (CID 65362229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).