11,13-bis(4-nitrophenyl)-5,9,11,13-tetrazatricyclo[7.4.0.01,5]tridecane-10,12-dione

C21H20N6O6 — CID 177409698

IUPAC11,13-bis(4-nitrophenyl)-5,9,11,13-tetrazatricyclo[7.4.0.01,5]tridecane-10,12-dione
SMILESO=C1N(c2ccc([N+](=O)[O-])cc2)C(=O)N(c2ccc([N+](=O)[O-])cc2)C23CCCN2CCCN13
InChIInChI=1S/C21H20N6O6/c28-19-23-14-2-13-22-12-1-11-21(22,23)25(16-5-9-18(10-6-16)27(32)33)20(29)24(19)15-3-7-17(8-4-15)26(30)31/h3-10H,1-2,11-14H2
InChIKeyFJVAYPOYIUDMLD-UHFFFAOYSA-N
MW452.43 g/mol
LogP3.52
Rot. Bonds4

About 11,13-bis(4-nitrophenyl)-5,9,11,13-tetrazatricyclo[7.4.0.01,5]tridecane-10,12-dione

11,13-bis(4-nitrophenyl)-5,9,11,13-tetrazatricyclo[7.4.0.01,5]tridecane-10,12-dione (PubChem CID 177409698) has the molecular formula C21H20N6O6 and a molecular weight of 452.43 g/mol. Its IUPAC name is 11,13-bis(4-nitrophenyl)-5,9,11,13-tetrazatricyclo[7.4.0.01,5]tridecane-10,12-dione.

Molecular Properties

Compound Name11,13-bis(4-nitrophenyl)-5,9,11,13-tetrazatricyclo[7.4.0.01,5]tridecane-10,12-dione
PubChem CID177409698
Molecular FormulaC21H20N6O6
Molecular Weight452.43 g/mol
Exact Mass452.14
IUPAC Name11,13-bis(4-nitrophenyl)-5,9,11,13-tetrazatricyclo[7.4.0.01,5]tridecane-10,12-dione
SMILESO=C1N(c2ccc([N+](=O)[O-])cc2)C(=O)N(c2ccc([N+](=O)[O-])cc2)C23CCCN2CCCN13
InChIInChI=1S/C21H20N6O6/c28-19-23-14-2-13-22-12-1-11-21(22,23)25(16-5-9-18(10-6-16)27(32)33)20(29)24(19)15-3-7-17(8-4-15)26(30)31/h3-10H,1-2,11-14H2
InChIKeyFJVAYPOYIUDMLD-UHFFFAOYSA-N
XLogP3.52
TPSA133.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.43
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 11,13-bis(4-nitrophenyl)-5,9,11,13-tetrazatricyclo[7.4.0.01,5]tridecane-10,12-dione 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

(8aS)-8a-(nitromethyl)-1,3-diphenyl-7,8-dihydro-6H-pyrrolo[1,2-a][1,3,5]triazine-2,4-dione
CID 2078821
4,4-dimethyl-5-methylidene-1,3-bis(4-nitrophenyl)imidazolidin-2-one
CID 10067588
5-(4-nitrophenyl)-5-azaspiro[2.5]octane
CID 133480921
2,2-dimethyl-1-(4-nitrophenyl)piperazine
CID 65463015
1-(3-fluoro-5-nitrophenyl)-2,2-dimethylpyrrolidine
CID 80748110
1,3-bis[2-(4-nitrophenyl)ethyl]imidazolidin-2-one
CID 171776955
1-(2-methylpropyl)-3-(4-nitrophenyl)imidazolidine-2,4-dione
CID 63064359
4,4-difluoro-1-[2-(4-nitrophenyl)ethyl]piperidine
CID 25223383
N-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-4-nitroaniline
CID 10515564
5,5-dimethyl-3-(4-nitrophenyl)-1,3-diazinane-2,4-dione
CID 115429011
1-(4-nitrophenyl)-1,3-diazinane-2,4,6-trione
CID 66605218
3-ethyl-1-(4-nitrophenyl)piperidine-3-carboxylic acid
CID 63136304

Frequently Asked Questions

What is the IUPAC name of 11,13-bis(4-nitrophenyl)-5,9,11,13-tetrazatricyclo[7.4.0.01,5]tridecane-10,12-dione?
The IUPAC name of 11,13-bis(4-nitrophenyl)-5,9,11,13-tetrazatricyclo[7.4.0.01,5]tridecane-10,12-dione (CID 177409698) is 11,13-bis(4-nitrophenyl)-5,9,11,13-tetrazatricyclo[7.4.0.01,5]tridecane-10,12-dione.
What is the SMILES notation for 11,13-bis(4-nitrophenyl)-5,9,11,13-tetrazatricyclo[7.4.0.01,5]tridecane-10,12-dione?
The canonical SMILES for 11,13-bis(4-nitrophenyl)-5,9,11,13-tetrazatricyclo[7.4.0.01,5]tridecane-10,12-dione is O=C1N(c2ccc([N+](=O)[O-])cc2)C(=O)N(c2ccc([N+](=O)[O-])cc2)C23CCCN2CCCN13.
What is the InChIKey of 11,13-bis(4-nitrophenyl)-5,9,11,13-tetrazatricyclo[7.4.0.01,5]tridecane-10,12-dione?
The InChIKey is FJVAYPOYIUDMLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O6/c28-19-23-14-2-13-22-12-1-11-21(22,23)25(16-5-9-18(10-6-16)27(32)33)20(29)24(19)15-3-7-17(8-4-15)26(30)31/h3-10H,1-2,11-14H2.
What are the key properties of 11,13-bis(4-nitrophenyl)-5,9,11,13-tetrazatricyclo[7.4.0.01,5]tridecane-10,12-dione?
11,13-bis(4-nitrophenyl)-5,9,11,13-tetrazatricyclo[7.4.0.01,5]tridecane-10,12-dione has a molecular weight of 452.43 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11,13-bis(4-nitrophenyl)-5,9,11,13-tetrazatricyclo[7.4.0.01,5]tridecane-10,12-dione is sourced from PubChem (CID 177409698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).