2-benzyl-2-tert-butylperoxypropanedinitrile

C14H16N2O2 — CID 71451640

IUPAC2-benzyl-2-tert-butylperoxypropanedinitrile
SMILESCC(C)(C)OOC(C#N)(C#N)Cc1ccccc1
InChIInChI=1S/C14H16N2O2/c1-13(2,3)17-18-14(10-15,11-16)9-12-7-5-4-6-8-12/h4-8H,9H2,1-3H3
InChIKeyRUWDKPVLYZVHJC-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.76
Rot. Bonds4

About 2-benzyl-2-tert-butylperoxypropanedinitrile

2-benzyl-2-tert-butylperoxypropanedinitrile (PubChem CID 71451640) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 2-benzyl-2-tert-butylperoxypropanedinitrile.

Molecular Properties

Compound Name2-benzyl-2-tert-butylperoxypropanedinitrile
PubChem CID71451640
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name2-benzyl-2-tert-butylperoxypropanedinitrile
SMILESCC(C)(C)OOC(C#N)(C#N)Cc1ccccc1
InChIInChI=1S/C14H16N2O2/c1-13(2,3)17-18-14(10-15,11-16)9-12-7-5-4-6-8-12/h4-8H,9H2,1-3H3
InChIKeyRUWDKPVLYZVHJC-UHFFFAOYSA-N
XLogP2.76
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-2-tert-butylperoxypropanedinitrile?
The IUPAC name of 2-benzyl-2-tert-butylperoxypropanedinitrile (CID 71451640) is 2-benzyl-2-tert-butylperoxypropanedinitrile.
What is the SMILES notation for 2-benzyl-2-tert-butylperoxypropanedinitrile?
The canonical SMILES for 2-benzyl-2-tert-butylperoxypropanedinitrile is CC(C)(C)OOC(C#N)(C#N)Cc1ccccc1.
What is the InChIKey of 2-benzyl-2-tert-butylperoxypropanedinitrile?
The InChIKey is RUWDKPVLYZVHJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-13(2,3)17-18-14(10-15,11-16)9-12-7-5-4-6-8-12/h4-8H,9H2,1-3H3.
What are the key properties of 2-benzyl-2-tert-butylperoxypropanedinitrile?
2-benzyl-2-tert-butylperoxypropanedinitrile has a molecular weight of 244.29 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-2-tert-butylperoxypropanedinitrile is sourced from PubChem (CID 71451640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).