benzoyl benzenecarboperoxoate;2-(2-cyanopropan-2-yldiazenyl)-2-methylpropanenitrile

C22H22N4O4 — CID 18407465

IUPACbenzoyl benzenecarboperoxoate;2-(2-cyanopropan-2-yldiazenyl)-2-methylpropanenitrile
SMILESCC(C)(C#N)/N=N/C(C)(C)C#N.O=C(OOC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C14H10O4.C8H12N4/c15-13(11-7-3-1-4-8-11)17-18-14(16)12-9-5-2-6-10-12;1-7(2,5-9)11-12-8(3,4)6-10/h1-10H;1-4H3/b;12-11+
InChIKeyUAADHJAPANKLSP-VPALRPFQSA-N
MW406.44 g/mol
LogP4.66
Rot. Bonds4

About benzoyl benzenecarboperoxoate;2-(2-cyanopropan-2-yldiazenyl)-2-methylpropanenitrile

benzoyl benzenecarboperoxoate;2-(2-cyanopropan-2-yldiazenyl)-2-methylpropanenitrile (PubChem CID 18407465) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is benzoyl benzenecarboperoxoate;2-(2-cyanopropan-2-yldiazenyl)-2-methylpropanenitrile.

Molecular Properties

Compound Namebenzoyl benzenecarboperoxoate;2-(2-cyanopropan-2-yldiazenyl)-2-methylpropanenitrile
PubChem CID18407465
Molecular FormulaC22H22N4O4
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC Namebenzoyl benzenecarboperoxoate;2-(2-cyanopropan-2-yldiazenyl)-2-methylpropanenitrile
SMILESCC(C)(C#N)/N=N/C(C)(C)C#N.O=C(OOC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C14H10O4.C8H12N4/c15-13(11-7-3-1-4-8-11)17-18-14(16)12-9-5-2-6-10-12;1-7(2,5-9)11-12-8(3,4)6-10/h1-10H;1-4H3/b;12-11+
InChIKeyUAADHJAPANKLSP-VPALRPFQSA-N
XLogP4.66
TPSA124.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze benzoyl benzenecarboperoxoate;2-(2-cyanopropan-2-yldiazenyl)-2-methylpropanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzoyl benzenecarboperoxoate;2-tert-butylperoxy-2-methylpropane
CID 87385719
argon;benzoyl benzenecarboperoxoate
CID 161437596
CID 19766641
CID 19766641
benzoyl benzenecarboperoxoate;hydron
CID 20524010
benzoyl benzenecarboperoxoate;prop-1-ene
CID 163525367
benzoyl benzenecarboperoxoate;1-phenylethanone
CID 158043567
benzoyl benzenecarboperoxoate;trioxirane
CID 174834892
benzenecarboperoxoic acid;tert-butyl benzenecarboperoxoate
CID 87085937
tert-butyl 4-benzoylbenzenecarboperoxoate
CID 13494638
2-(2-cyanopropan-2-yldiazenyl)-2-methylpropanenitrile;ethanol;toluene
CID 89052221
CID 162139404
CID 162139404
benzenecarboperoxoic acid;benzoyl benzenecarboperoxoate
CID 87835991

Frequently Asked Questions

What is the IUPAC name of benzoyl benzenecarboperoxoate;2-(2-cyanopropan-2-yldiazenyl)-2-methylpropanenitrile?
The IUPAC name of benzoyl benzenecarboperoxoate;2-(2-cyanopropan-2-yldiazenyl)-2-methylpropanenitrile (CID 18407465) is benzoyl benzenecarboperoxoate;2-(2-cyanopropan-2-yldiazenyl)-2-methylpropanenitrile.
What is the SMILES notation for benzoyl benzenecarboperoxoate;2-(2-cyanopropan-2-yldiazenyl)-2-methylpropanenitrile?
The canonical SMILES for benzoyl benzenecarboperoxoate;2-(2-cyanopropan-2-yldiazenyl)-2-methylpropanenitrile is CC(C)(C#N)/N=N/C(C)(C)C#N.O=C(OOC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of benzoyl benzenecarboperoxoate;2-(2-cyanopropan-2-yldiazenyl)-2-methylpropanenitrile?
The InChIKey is UAADHJAPANKLSP-VPALRPFQSA-N. The full InChI is InChI=1S/C14H10O4.C8H12N4/c15-13(11-7-3-1-4-8-11)17-18-14(16)12-9-5-2-6-10-12;1-7(2,5-9)11-12-8(3,4)6-10/h1-10H;1-4H3/b;12-11+.
What are the key properties of benzoyl benzenecarboperoxoate;2-(2-cyanopropan-2-yldiazenyl)-2-methylpropanenitrile?
benzoyl benzenecarboperoxoate;2-(2-cyanopropan-2-yldiazenyl)-2-methylpropanenitrile has a molecular weight of 406.44 g/mol, XLogP of 4.66, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzoyl benzenecarboperoxoate;2-(2-cyanopropan-2-yldiazenyl)-2-methylpropanenitrile is sourced from PubChem (CID 18407465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).