2-tert-butylperoxy-2-[(4-chlorophenyl)methyl]propanedinitrile

C14H15ClN2O2 — CID 54590376

IUPAC2-tert-butylperoxy-2-[(4-chlorophenyl)methyl]propanedinitrile
SMILESCC(C)(C)OOC(C#N)(C#N)Cc1ccc(Cl)cc1
InChIInChI=1S/C14H15ClN2O2/c1-13(2,3)18-19-14(9-16,10-17)8-11-4-6-12(15)7-5-11/h4-7H,8H2,1-3H3
InChIKeyCSLKQNNUSSHLEW-UHFFFAOYSA-N
MW278.74 g/mol
LogP3.42
Rot. Bonds4

About 2-tert-butylperoxy-2-[(4-chlorophenyl)methyl]propanedinitrile

2-tert-butylperoxy-2-[(4-chlorophenyl)methyl]propanedinitrile (PubChem CID 54590376) has the molecular formula C14H15ClN2O2 and a molecular weight of 278.74 g/mol. Its IUPAC name is 2-tert-butylperoxy-2-[(4-chlorophenyl)methyl]propanedinitrile.

Molecular Properties

Compound Name2-tert-butylperoxy-2-[(4-chlorophenyl)methyl]propanedinitrile
PubChem CID54590376
Molecular FormulaC14H15ClN2O2
Molecular Weight278.74 g/mol
Exact Mass278.08
IUPAC Name2-tert-butylperoxy-2-[(4-chlorophenyl)methyl]propanedinitrile
SMILESCC(C)(C)OOC(C#N)(C#N)Cc1ccc(Cl)cc1
InChIInChI=1S/C14H15ClN2O2/c1-13(2,3)18-19-14(9-16,10-17)8-11-4-6-12(15)7-5-11/h4-7H,8H2,1-3H3
InChIKeyCSLKQNNUSSHLEW-UHFFFAOYSA-N
XLogP3.42
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.74
LogP ≤ 53.42
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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Related Compounds

4-Chloro-alpha,alpha-dimethylbenzeneethanol
CID 79609
2-(4-Chlorophenyl)-4-methoxybutanenitrile (41)
CID 56851827
2-Benzyl-2-tert-butylperoxypropanedinitrile
CID 71451640
2-(4-Chlorophenyl)-5-methoxypentanenitrile
CID 119031154
2-[(1S)-1-(4-chlorophenyl)-1-fluoroprop-2-enyl]-2-(methoxymethoxy)propanedinitrile
CID 138984659
2-(4-Chlorophenyl)-2-trimethylsilyloxypropanenitrile
CID 11436716
2-(4-Chlorophenyl)-2-hydroxypropanenitrile
CID 12439573
1-(4-Chlorophenyl)-2-methylbutan-2-ol
CID 221983
(2R)-2-(4-chlorophenyl)-2-trimethylsilyloxypropanenitrile
CID 11196099
5-amino-3-(4-chlorophenyl)-2,2-dimethyl-3H-furan-4-carbonitrile
CID 21818123
(s)-2-(4-Chlorophenyl)-2-hydroxypropanenitrile
CID 98747939
1-(4-Chlorophenyl)-3-hydroxy-3-methylcyclobutane-1-carbonitrile
CID 131483769

Frequently Asked Questions

What is the IUPAC name of 2-tert-butylperoxy-2-[(4-chlorophenyl)methyl]propanedinitrile?
The IUPAC name of 2-tert-butylperoxy-2-[(4-chlorophenyl)methyl]propanedinitrile (CID 54590376) is 2-tert-butylperoxy-2-[(4-chlorophenyl)methyl]propanedinitrile.
What is the SMILES notation for 2-tert-butylperoxy-2-[(4-chlorophenyl)methyl]propanedinitrile?
The canonical SMILES for 2-tert-butylperoxy-2-[(4-chlorophenyl)methyl]propanedinitrile is CC(C)(C)OOC(C#N)(C#N)Cc1ccc(Cl)cc1.
What is the InChIKey of 2-tert-butylperoxy-2-[(4-chlorophenyl)methyl]propanedinitrile?
The InChIKey is CSLKQNNUSSHLEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O2/c1-13(2,3)18-19-14(9-16,10-17)8-11-4-6-12(15)7-5-11/h4-7H,8H2,1-3H3.
What are the key properties of 2-tert-butylperoxy-2-[(4-chlorophenyl)methyl]propanedinitrile?
2-tert-butylperoxy-2-[(4-chlorophenyl)methyl]propanedinitrile has a molecular weight of 278.74 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylperoxy-2-[(4-chlorophenyl)methyl]propanedinitrile is sourced from PubChem (CID 54590376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).