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

C15H15N5O3 — CID 10064157

IUPAC2-methyl-6-(4-nitrophenyl)-4-phenyl-1,2,4,5-tetrazinan-3-one
SMILESCN1NC(c2ccc([N+](=O)[O-])cc2)NN(c2ccccc2)C1=O
InChIInChI=1S/C15H15N5O3/c1-18-15(21)19(12-5-3-2-4-6-12)17-14(16-18)11-7-9-13(10-8-11)20(22)23/h2-10,14,16-17H,1H3
InChIKeyMDASWDCZCRLYCI-UHFFFAOYSA-N
MW313.32 g/mol
LogP2.17
Rot. Bonds3

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

2-methyl-6-(4-nitrophenyl)-4-phenyl-1,2,4,5-tetrazinan-3-one (PubChem CID 10064157) has the molecular formula C15H15N5O3 and a molecular weight of 313.32 g/mol. Its IUPAC name is 2-methyl-6-(4-nitrophenyl)-4-phenyl-1,2,4,5-tetrazinan-3-one.

Molecular Properties

Compound Name2-methyl-6-(4-nitrophenyl)-4-phenyl-1,2,4,5-tetrazinan-3-one
PubChem CID10064157
Molecular FormulaC15H15N5O3
Molecular Weight313.32 g/mol
Exact Mass313.12
IUPAC Name2-methyl-6-(4-nitrophenyl)-4-phenyl-1,2,4,5-tetrazinan-3-one
SMILESCN1NC(c2ccc([N+](=O)[O-])cc2)NN(c2ccccc2)C1=O
InChIInChI=1S/C15H15N5O3/c1-18-15(21)19(12-5-3-2-4-6-12)17-14(16-18)11-7-9-13(10-8-11)20(22)23/h2-10,14,16-17H,1H3
InChIKeyMDASWDCZCRLYCI-UHFFFAOYSA-N
XLogP2.17
TPSA90.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
LogP ≤ 52.17
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

6-(4-nitrophenyl)-2,4-diphenyl-1,2,4,5-tetrazinan-3-one
CID 10384845
6-(4-methoxyphenyl)-2-methyl-4-(4-nitrophenyl)-1,2,4,5-tetrazinan-3-one
CID 134916947
2-methyl-4-(4-nitrophenyl)-6,6-diphenyl-1,2,4,5-tetrazinan-3-one
CID 134916955
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-(4-methylphenyl)-4-(4-nitrophenyl)-3-phenoxyazetidin-2-one
CID 12509594
(2S,5S)-2-methyl-6-(4-nitrophenyl)-4-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene
CID 75539302
(6R,10S)-1-methyl-6,10-bis(4-nitrophenyl)-3-phenyl-2,3,7,9-tetrazaspiro[4.5]dec-1-ene-4,8-dione
CID 71553118

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(4-nitrophenyl)-4-phenyl-1,2,4,5-tetrazinan-3-one?
The IUPAC name of 2-methyl-6-(4-nitrophenyl)-4-phenyl-1,2,4,5-tetrazinan-3-one (CID 10064157) is 2-methyl-6-(4-nitrophenyl)-4-phenyl-1,2,4,5-tetrazinan-3-one.
What is the SMILES notation for 2-methyl-6-(4-nitrophenyl)-4-phenyl-1,2,4,5-tetrazinan-3-one?
The canonical SMILES for 2-methyl-6-(4-nitrophenyl)-4-phenyl-1,2,4,5-tetrazinan-3-one is CN1NC(c2ccc([N+](=O)[O-])cc2)NN(c2ccccc2)C1=O.
What is the InChIKey of 2-methyl-6-(4-nitrophenyl)-4-phenyl-1,2,4,5-tetrazinan-3-one?
The InChIKey is MDASWDCZCRLYCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O3/c1-18-15(21)19(12-5-3-2-4-6-12)17-14(16-18)11-7-9-13(10-8-11)20(22)23/h2-10,14,16-17H,1H3.
What are the key properties of 2-methyl-6-(4-nitrophenyl)-4-phenyl-1,2,4,5-tetrazinan-3-one?
2-methyl-6-(4-nitrophenyl)-4-phenyl-1,2,4,5-tetrazinan-3-one has a molecular weight of 313.32 g/mol, XLogP of 2.17, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(4-nitrophenyl)-4-phenyl-1,2,4,5-tetrazinan-3-one is sourced from PubChem (CID 10064157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).