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

C16H17N5O4 — CID 134916947

IUPAC6-(4-methoxyphenyl)-2-methyl-4-(4-nitrophenyl)-1,2,4,5-tetrazinan-3-one
SMILESCOc1ccc(C2NN(C)C(=O)N(c3ccc([N+](=O)[O-])cc3)N2)cc1
InChIInChI=1S/C16H17N5O4/c1-19-16(22)20(12-5-7-13(8-6-12)21(23)24)18-15(17-19)11-3-9-14(25-2)10-4-11/h3-10,15,17-18H,1-2H3
InChIKeyNYLNKCUBFHBKGX-UHFFFAOYSA-N
MW343.34 g/mol
LogP2.18
Rot. Bonds4

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

6-(4-methoxyphenyl)-2-methyl-4-(4-nitrophenyl)-1,2,4,5-tetrazinan-3-one (PubChem CID 134916947) has the molecular formula C16H17N5O4 and a molecular weight of 343.34 g/mol. Its IUPAC name is 6-(4-methoxyphenyl)-2-methyl-4-(4-nitrophenyl)-1,2,4,5-tetrazinan-3-one.

Molecular Properties

Compound Name6-(4-methoxyphenyl)-2-methyl-4-(4-nitrophenyl)-1,2,4,5-tetrazinan-3-one
PubChem CID134916947
Molecular FormulaC16H17N5O4
Molecular Weight343.34 g/mol
Exact Mass343.13
IUPAC Name6-(4-methoxyphenyl)-2-methyl-4-(4-nitrophenyl)-1,2,4,5-tetrazinan-3-one
SMILESCOc1ccc(C2NN(C)C(=O)N(c3ccc([N+](=O)[O-])cc3)N2)cc1
InChIInChI=1S/C16H17N5O4/c1-19-16(22)20(12-5-7-13(8-6-12)21(23)24)18-15(17-19)11-3-9-14(25-2)10-4-11/h3-10,15,17-18H,1-2H3
InChIKeyNYLNKCUBFHBKGX-UHFFFAOYSA-N
XLogP2.18
TPSA99.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-nitrophenyl)-2,4-diphenyl-1,2,4,5-tetrazinan-3-one
CID 10384845
(2R)-3-(4-methoxyphenyl)-2-(4-nitrophenyl)-1,3-thiazolidin-4-one
CID 6935158
2-(4-methoxyphenyl)-1-methyl-3-(4-nitrophenyl)imidazolidine
CID 86073103
(3S)-1-(4-methoxyphenyl)-3-(4-nitrophenyl)pyrrolidine-2,5-dione
CID 6925332
(4R)-1-(4-methoxyphenyl)-4-(4-nitrophenyl)pyrrolidin-2-one
CID 11034304
CID 134919408
CID 134919408
(2R)-3-(4-methoxyphenyl)-2-(4-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 9011773
(2S,6S,7S)-7-(4-methoxyphenyl)-4-(4-nitrophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 7276594
methyl (6S)-3-(4-methoxyphenyl)-4-methyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 9449338
[(3S,4S)-4-(4-methoxyphenyl)-3-methyl-1-(4-nitrophenyl)azetidin-2-ylidene]-dimethylazanium;trifluoromethanesulfonate
CID 10767348
4-(4-methoxyphenyl)-3-(4-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one
CID 67243271

Frequently Asked Questions

What is the IUPAC name of 6-(4-methoxyphenyl)-2-methyl-4-(4-nitrophenyl)-1,2,4,5-tetrazinan-3-one?
The IUPAC name of 6-(4-methoxyphenyl)-2-methyl-4-(4-nitrophenyl)-1,2,4,5-tetrazinan-3-one (CID 134916947) is 6-(4-methoxyphenyl)-2-methyl-4-(4-nitrophenyl)-1,2,4,5-tetrazinan-3-one.
What is the SMILES notation for 6-(4-methoxyphenyl)-2-methyl-4-(4-nitrophenyl)-1,2,4,5-tetrazinan-3-one?
The canonical SMILES for 6-(4-methoxyphenyl)-2-methyl-4-(4-nitrophenyl)-1,2,4,5-tetrazinan-3-one is COc1ccc(C2NN(C)C(=O)N(c3ccc([N+](=O)[O-])cc3)N2)cc1.
What is the InChIKey of 6-(4-methoxyphenyl)-2-methyl-4-(4-nitrophenyl)-1,2,4,5-tetrazinan-3-one?
The InChIKey is NYLNKCUBFHBKGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O4/c1-19-16(22)20(12-5-7-13(8-6-12)21(23)24)18-15(17-19)11-3-9-14(25-2)10-4-11/h3-10,15,17-18H,1-2H3.
What are the key properties of 6-(4-methoxyphenyl)-2-methyl-4-(4-nitrophenyl)-1,2,4,5-tetrazinan-3-one?
6-(4-methoxyphenyl)-2-methyl-4-(4-nitrophenyl)-1,2,4,5-tetrazinan-3-one has a molecular weight of 343.34 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methoxyphenyl)-2-methyl-4-(4-nitrophenyl)-1,2,4,5-tetrazinan-3-one is sourced from PubChem (CID 134916947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).