6-(4-nitrophenyl)-2,4-diphenyl-1,2,4,5-tetrazinan-3-one

C20H17N5O3 — CID 10384845

IUPAC6-(4-nitrophenyl)-2,4-diphenyl-1,2,4,5-tetrazinan-3-one
SMILESO=C1N(c2ccccc2)NC(c2ccc([N+](=O)[O-])cc2)NN1c1ccccc1
InChIInChI=1S/C20H17N5O3/c26-20-23(16-7-3-1-4-8-16)21-19(15-11-13-18(14-12-15)25(27)28)22-24(20)17-9-5-2-6-10-17/h1-14,19,21-22H
InChIKeyJTTSBOGSZWEIBP-UHFFFAOYSA-N
MW375.39 g/mol
LogP3.75
Rot. Bonds4

About 6-(4-nitrophenyl)-2,4-diphenyl-1,2,4,5-tetrazinan-3-one

6-(4-nitrophenyl)-2,4-diphenyl-1,2,4,5-tetrazinan-3-one (PubChem CID 10384845) has the molecular formula C20H17N5O3 and a molecular weight of 375.39 g/mol. Its IUPAC name is 6-(4-nitrophenyl)-2,4-diphenyl-1,2,4,5-tetrazinan-3-one.

Molecular Properties

Compound Name6-(4-nitrophenyl)-2,4-diphenyl-1,2,4,5-tetrazinan-3-one
PubChem CID10384845
Molecular FormulaC20H17N5O3
Molecular Weight375.39 g/mol
Exact Mass375.13
IUPAC Name6-(4-nitrophenyl)-2,4-diphenyl-1,2,4,5-tetrazinan-3-one
SMILESO=C1N(c2ccccc2)NC(c2ccc([N+](=O)[O-])cc2)NN1c1ccccc1
InChIInChI=1S/C20H17N5O3/c26-20-23(16-7-3-1-4-8-16)21-19(15-11-13-18(14-12-15)25(27)28)22-24(20)17-9-5-2-6-10-17/h1-14,19,21-22H
InChIKeyJTTSBOGSZWEIBP-UHFFFAOYSA-N
XLogP3.75
TPSA90.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.39
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-methyl-6-(4-nitrophenyl)-4-phenyl-1,2,4,5-tetrazinan-3-one
CID 10064157
6-(4-methoxyphenyl)-2-methyl-4-(4-nitrophenyl)-1,2,4,5-tetrazinan-3-one
CID 134916947
6-(4-nitrophenyl)-3-phenyl-1,3,5-triazabicyclo[3.1.0]hexane-2,4-dione
CID 13197683
2-(4-nitrophenyl)-1,3-benzodioxole
CID 53305093
(4Z)-4-[(4-nitrophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 2247653
(2R,3R)-2-(4-nitrophenyl)-1-phenylazetidine-3-carbonitrile
CID 102576559
4-(4-nitrophenyl)-1,4-dihydroimidazol-5-one
CID 67815214
(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
2-methyl-4-(4-nitrophenyl)-6,6-diphenyl-1,2,4,5-tetrazinan-3-one
CID 134916955
(3S,4S)-2,5-bis(4-nitrophenyl)-3,4-diphenyl-1-sulfanylidene-1,2,5-thiadiazolidine
CID 101438201
(3S,3aS,6aR)-3-(4-fluorophenyl)-5-(4-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 42044640

Frequently Asked Questions

What is the IUPAC name of 6-(4-nitrophenyl)-2,4-diphenyl-1,2,4,5-tetrazinan-3-one?
The IUPAC name of 6-(4-nitrophenyl)-2,4-diphenyl-1,2,4,5-tetrazinan-3-one (CID 10384845) is 6-(4-nitrophenyl)-2,4-diphenyl-1,2,4,5-tetrazinan-3-one.
What is the SMILES notation for 6-(4-nitrophenyl)-2,4-diphenyl-1,2,4,5-tetrazinan-3-one?
The canonical SMILES for 6-(4-nitrophenyl)-2,4-diphenyl-1,2,4,5-tetrazinan-3-one is O=C1N(c2ccccc2)NC(c2ccc([N+](=O)[O-])cc2)NN1c1ccccc1.
What is the InChIKey of 6-(4-nitrophenyl)-2,4-diphenyl-1,2,4,5-tetrazinan-3-one?
The InChIKey is JTTSBOGSZWEIBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O3/c26-20-23(16-7-3-1-4-8-16)21-19(15-11-13-18(14-12-15)25(27)28)22-24(20)17-9-5-2-6-10-17/h1-14,19,21-22H.
What are the key properties of 6-(4-nitrophenyl)-2,4-diphenyl-1,2,4,5-tetrazinan-3-one?
6-(4-nitrophenyl)-2,4-diphenyl-1,2,4,5-tetrazinan-3-one has a molecular weight of 375.39 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-nitrophenyl)-2,4-diphenyl-1,2,4,5-tetrazinan-3-one is sourced from PubChem (CID 10384845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).