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

C21H19N5O3 — CID 134916955

IUPAC2-methyl-4-(4-nitrophenyl)-6,6-diphenyl-1,2,4,5-tetrazinan-3-one
SMILESCN1NC(c2ccccc2)(c2ccccc2)NN(c2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C21H19N5O3/c1-24-20(27)25(18-12-14-19(15-13-18)26(28)29)23-21(22-24,16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-15,22-23H,1H3
InChIKeyHBWYRWZHJZMOCE-UHFFFAOYSA-N
MW389.42 g/mol
LogP3.38
Rot. Bonds4

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

2-methyl-4-(4-nitrophenyl)-6,6-diphenyl-1,2,4,5-tetrazinan-3-one (PubChem CID 134916955) has the molecular formula C21H19N5O3 and a molecular weight of 389.42 g/mol. Its IUPAC name is 2-methyl-4-(4-nitrophenyl)-6,6-diphenyl-1,2,4,5-tetrazinan-3-one.

Molecular Properties

Compound Name2-methyl-4-(4-nitrophenyl)-6,6-diphenyl-1,2,4,5-tetrazinan-3-one
PubChem CID134916955
Molecular FormulaC21H19N5O3
Molecular Weight389.42 g/mol
Exact Mass389.15
IUPAC Name2-methyl-4-(4-nitrophenyl)-6,6-diphenyl-1,2,4,5-tetrazinan-3-one
SMILESCN1NC(c2ccccc2)(c2ccccc2)NN(c2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C21H19N5O3/c1-24-20(27)25(18-12-14-19(15-13-18)26(28)29)23-21(22-24,16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-15,22-23H,1H3
InChIKeyHBWYRWZHJZMOCE-UHFFFAOYSA-N
XLogP3.38
TPSA90.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 53.38
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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(4-nitrophenyl)-6,6-diphenyl-1,2,4,5-tetrazinan-3-one?
The IUPAC name of 2-methyl-4-(4-nitrophenyl)-6,6-diphenyl-1,2,4,5-tetrazinan-3-one (CID 134916955) is 2-methyl-4-(4-nitrophenyl)-6,6-diphenyl-1,2,4,5-tetrazinan-3-one.
What is the SMILES notation for 2-methyl-4-(4-nitrophenyl)-6,6-diphenyl-1,2,4,5-tetrazinan-3-one?
The canonical SMILES for 2-methyl-4-(4-nitrophenyl)-6,6-diphenyl-1,2,4,5-tetrazinan-3-one is CN1NC(c2ccccc2)(c2ccccc2)NN(c2ccc([N+](=O)[O-])cc2)C1=O.
What is the InChIKey of 2-methyl-4-(4-nitrophenyl)-6,6-diphenyl-1,2,4,5-tetrazinan-3-one?
The InChIKey is HBWYRWZHJZMOCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3/c1-24-20(27)25(18-12-14-19(15-13-18)26(28)29)23-21(22-24,16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-15,22-23H,1H3.
What are the key properties of 2-methyl-4-(4-nitrophenyl)-6,6-diphenyl-1,2,4,5-tetrazinan-3-one?
2-methyl-4-(4-nitrophenyl)-6,6-diphenyl-1,2,4,5-tetrazinan-3-one has a molecular weight of 389.42 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(4-nitrophenyl)-6,6-diphenyl-1,2,4,5-tetrazinan-3-one is sourced from PubChem (CID 134916955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).