3-(11,12-dioxo-1,4,7,10-tetrazabicyclo[8.2.2]tetradecan-4-yl)propanenitrile

C13H21N5O2 — CID 10588753

IUPAC3-(11,12-dioxo-1,4,7,10-tetrazabicyclo[8.2.2]tetradecan-4-yl)propanenitrile
SMILESN#CCCN1CCNCCN2CCN(CC1)C(=O)C2=O
InChIInChI=1S/C13H21N5O2/c14-2-1-5-16-6-3-15-4-7-17-10-11-18(9-8-16)13(20)12(17)19/h15H,1,3-11H2
InChIKeyKBJNMBZPKOKKIN-UHFFFAOYSA-N
MW279.34 g/mol
LogP-1.52
Rot. Bonds2

About 3-(11,12-dioxo-1,4,7,10-tetrazabicyclo[8.2.2]tetradecan-4-yl)propanenitrile

3-(11,12-dioxo-1,4,7,10-tetrazabicyclo[8.2.2]tetradecan-4-yl)propanenitrile (PubChem CID 10588753) has the molecular formula C13H21N5O2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-(11,12-dioxo-1,4,7,10-tetrazabicyclo[8.2.2]tetradecan-4-yl)propanenitrile.

Molecular Properties

Compound Name3-(11,12-dioxo-1,4,7,10-tetrazabicyclo[8.2.2]tetradecan-4-yl)propanenitrile
PubChem CID10588753
Molecular FormulaC13H21N5O2
Molecular Weight279.34 g/mol
Exact Mass279.17
IUPAC Name3-(11,12-dioxo-1,4,7,10-tetrazabicyclo[8.2.2]tetradecan-4-yl)propanenitrile
SMILESN#CCCN1CCNCCN2CCN(CC1)C(=O)C2=O
InChIInChI=1S/C13H21N5O2/c14-2-1-5-16-6-3-15-4-7-17-10-11-18(9-8-16)13(20)12(17)19/h15H,1,3-11H2
InChIKeyKBJNMBZPKOKKIN-UHFFFAOYSA-N
XLogP-1.52
TPSA79.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 5-1.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(11,12-dioxo-1,4,7,10-tetrazabicyclo[8.2.2]tetradecan-4-yl)propanenitrile?
The IUPAC name of 3-(11,12-dioxo-1,4,7,10-tetrazabicyclo[8.2.2]tetradecan-4-yl)propanenitrile (CID 10588753) is 3-(11,12-dioxo-1,4,7,10-tetrazabicyclo[8.2.2]tetradecan-4-yl)propanenitrile.
What is the SMILES notation for 3-(11,12-dioxo-1,4,7,10-tetrazabicyclo[8.2.2]tetradecan-4-yl)propanenitrile?
The canonical SMILES for 3-(11,12-dioxo-1,4,7,10-tetrazabicyclo[8.2.2]tetradecan-4-yl)propanenitrile is N#CCCN1CCNCCN2CCN(CC1)C(=O)C2=O.
What is the InChIKey of 3-(11,12-dioxo-1,4,7,10-tetrazabicyclo[8.2.2]tetradecan-4-yl)propanenitrile?
The InChIKey is KBJNMBZPKOKKIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O2/c14-2-1-5-16-6-3-15-4-7-17-10-11-18(9-8-16)13(20)12(17)19/h15H,1,3-11H2.
What are the key properties of 3-(11,12-dioxo-1,4,7,10-tetrazabicyclo[8.2.2]tetradecan-4-yl)propanenitrile?
3-(11,12-dioxo-1,4,7,10-tetrazabicyclo[8.2.2]tetradecan-4-yl)propanenitrile has a molecular weight of 279.34 g/mol, XLogP of -1.52, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(11,12-dioxo-1,4,7,10-tetrazabicyclo[8.2.2]tetradecan-4-yl)propanenitrile is sourced from PubChem (CID 10588753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).