6-(4-nitrophenyl)-3-phenyl-1,3,5-triazabicyclo[3.1.0]hexane-2,4-dione

C15H10N4O4 — CID 13197683

IUPAC6-(4-nitrophenyl)-3-phenyl-1,3,5-triazabicyclo[3.1.0]hexane-2,4-dione
SMILESO=c1n(-c2ccccc2)c(=O)n2n1C2c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H10N4O4/c20-14-16(11-4-2-1-3-5-11)15(21)18-13(17(14)18)10-6-8-12(9-7-10)19(22)23/h1-9,13H
InChIKeyLGUNMWASQNJEEC-UHFFFAOYSA-N
MW310.27 g/mol
LogP1.12
Rot. Bonds3

About 6-(4-nitrophenyl)-3-phenyl-1,3,5-triazabicyclo[3.1.0]hexane-2,4-dione

6-(4-nitrophenyl)-3-phenyl-1,3,5-triazabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 13197683) has the molecular formula C15H10N4O4 and a molecular weight of 310.27 g/mol. Its IUPAC name is 6-(4-nitrophenyl)-3-phenyl-1,3,5-triazabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name6-(4-nitrophenyl)-3-phenyl-1,3,5-triazabicyclo[3.1.0]hexane-2,4-dione
PubChem CID13197683
Molecular FormulaC15H10N4O4
Molecular Weight310.27 g/mol
Exact Mass310.07
IUPAC Name6-(4-nitrophenyl)-3-phenyl-1,3,5-triazabicyclo[3.1.0]hexane-2,4-dione
SMILESO=c1n(-c2ccccc2)c(=O)n2n1C2c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H10N4O4/c20-14-16(11-4-2-1-3-5-11)15(21)18-13(17(14)18)10-6-8-12(9-7-10)19(22)23/h1-9,13H
InChIKeyLGUNMWASQNJEEC-UHFFFAOYSA-N
XLogP1.12
TPSA92.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.27
LogP ≤ 51.12
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'}

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Related Compounds

6-(4-nitrophenyl)-2,4-diphenyl-1,2,4,5-tetrazinan-3-one
CID 10384845
2-(4-nitrophenyl)-1,3-benzodioxole
CID 53305093
1,3-dibenzyl-2-(4-nitrophenyl)imidazolidine
CID 1039680
(2R,4S,6S)-2,4-bis(4-nitrophenyl)-6-phenyl-1,3-dioxane
CID 100817075
1-nitro-4-[(1R,2R)-2-phenylcyclopropyl]benzene
CID 15891688
1,3-dimethyl-5-(4-nitrophenyl)-6-phenyl-5H-pyrimido[4,5-d]pyrimidine-2,4-dione
CID 11406665
2-methyl-6-(4-nitrophenyl)-4-phenyl-1,2,4,5-tetrazinan-3-one
CID 10064157
(3S,4S)-2,5-bis(4-nitrophenyl)-3,4-diphenyl-1-sulfanylidene-1,2,5-thiadiazolidine
CID 101438201
azane;nitrobenzene
CID 23197461
azanium nitrobenzene
CID 22989049
calcium nitrobenzene
CID 67916702
benzene;iron;nitrobenzene
CID 174446919

Frequently Asked Questions

What is the IUPAC name of 6-(4-nitrophenyl)-3-phenyl-1,3,5-triazabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of 6-(4-nitrophenyl)-3-phenyl-1,3,5-triazabicyclo[3.1.0]hexane-2,4-dione (CID 13197683) is 6-(4-nitrophenyl)-3-phenyl-1,3,5-triazabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for 6-(4-nitrophenyl)-3-phenyl-1,3,5-triazabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for 6-(4-nitrophenyl)-3-phenyl-1,3,5-triazabicyclo[3.1.0]hexane-2,4-dione is O=c1n(-c2ccccc2)c(=O)n2n1C2c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 6-(4-nitrophenyl)-3-phenyl-1,3,5-triazabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is LGUNMWASQNJEEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N4O4/c20-14-16(11-4-2-1-3-5-11)15(21)18-13(17(14)18)10-6-8-12(9-7-10)19(22)23/h1-9,13H.
What are the key properties of 6-(4-nitrophenyl)-3-phenyl-1,3,5-triazabicyclo[3.1.0]hexane-2,4-dione?
6-(4-nitrophenyl)-3-phenyl-1,3,5-triazabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 310.27 g/mol, XLogP of 1.12, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-nitrophenyl)-3-phenyl-1,3,5-triazabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 13197683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).