1,3-dinitro-2-[(4-nitrophenyl)methylperoxymethyl]benzene

C14H11N3O8 — CID 57281287

IUPAC1,3-dinitro-2-[(4-nitrophenyl)methylperoxymethyl]benzene
SMILESO=[N+]([O-])c1ccc(COOCc2c([N+](=O)[O-])cccc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H11N3O8/c18-15(19)11-6-4-10(5-7-11)8-24-25-9-12-13(16(20)21)2-1-3-14(12)17(22)23/h1-7H,8-9H2
InChIKeySWEIHDAUVGECQS-UHFFFAOYSA-N
MW349.26 g/mol
LogP3.06
Rot. Bonds8

About 1,3-dinitro-2-[(4-nitrophenyl)methylperoxymethyl]benzene

1,3-dinitro-2-[(4-nitrophenyl)methylperoxymethyl]benzene (PubChem CID 57281287) has the molecular formula C14H11N3O8 and a molecular weight of 349.26 g/mol. Its IUPAC name is 1,3-dinitro-2-[(4-nitrophenyl)methylperoxymethyl]benzene.

Molecular Properties

Compound Name1,3-dinitro-2-[(4-nitrophenyl)methylperoxymethyl]benzene
PubChem CID57281287
Molecular FormulaC14H11N3O8
Molecular Weight349.26 g/mol
Exact Mass349.05
IUPAC Name1,3-dinitro-2-[(4-nitrophenyl)methylperoxymethyl]benzene
SMILESO=[N+]([O-])c1ccc(COOCc2c([N+](=O)[O-])cccc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H11N3O8/c18-15(19)11-6-4-10(5-7-11)8-24-25-9-12-13(16(20)21)2-1-3-14(12)17(22)23/h1-7H,8-9H2
InChIKeySWEIHDAUVGECQS-UHFFFAOYSA-N
XLogP3.06
TPSA147.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.26
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1,3-dinitro-2-[(4-nitrophenyl)methylperoxymethyl]benzene 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

1-nitro-4-(phosphorosooxymethyl)benzene
CID 58371231
3-[(4-nitrophenyl)methoxy]benzene-1,2-diol
CID 139940676
1-nitro-4-[(4-phenylmethoxyphenoxy)methyl]benzene
CID 561294
(4-nitrophenyl)methoxyboronic acid
CID 11116985
benzyl (2,6-dinitrophenyl)methanesulfonate
CID 174459116
2-[2-[(4-nitrophenyl)methoxy]ethoxy]ethanol
CID 15221740
2-(bromomethyl)-1,3-dinitrobenzene
CID 10848958
1-chloro-2-(chloromethyl)-3-[(4-nitrophenyl)methoxy]benzene
CID 114320815
1-fluoro-3-[(4-nitrophenyl)methoxy]benzene
CID 22137955
bis[(4-nitrophenyl)methyl] benzene-1,2-dicarboxylate
CID 88636598
1-(cyclopropyloxymethyl)-4-nitrobenzene
CID 171836486
2-chloro-1-nitro-4-[(4-nitrophenyl)methoxy]benzene
CID 78977048

Frequently Asked Questions

What is the IUPAC name of 1,3-dinitro-2-[(4-nitrophenyl)methylperoxymethyl]benzene?
The IUPAC name of 1,3-dinitro-2-[(4-nitrophenyl)methylperoxymethyl]benzene (CID 57281287) is 1,3-dinitro-2-[(4-nitrophenyl)methylperoxymethyl]benzene.
What is the SMILES notation for 1,3-dinitro-2-[(4-nitrophenyl)methylperoxymethyl]benzene?
The canonical SMILES for 1,3-dinitro-2-[(4-nitrophenyl)methylperoxymethyl]benzene is O=[N+]([O-])c1ccc(COOCc2c([N+](=O)[O-])cccc2[N+](=O)[O-])cc1.
What is the InChIKey of 1,3-dinitro-2-[(4-nitrophenyl)methylperoxymethyl]benzene?
The InChIKey is SWEIHDAUVGECQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O8/c18-15(19)11-6-4-10(5-7-11)8-24-25-9-12-13(16(20)21)2-1-3-14(12)17(22)23/h1-7H,8-9H2.
What are the key properties of 1,3-dinitro-2-[(4-nitrophenyl)methylperoxymethyl]benzene?
1,3-dinitro-2-[(4-nitrophenyl)methylperoxymethyl]benzene has a molecular weight of 349.26 g/mol, XLogP of 3.06, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dinitro-2-[(4-nitrophenyl)methylperoxymethyl]benzene is sourced from PubChem (CID 57281287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).