4-anilino-6-(4-nitroanilino)-1,3,5-triazinan-2-one

C15H16N6O3 — CID 78295164

IUPAC4-anilino-6-(4-nitroanilino)-1,3,5-triazinan-2-one
SMILESO=C1NC(Nc2ccccc2)NC(Nc2ccc([N+](=O)[O-])cc2)N1
InChIInChI=1S/C15H16N6O3/c22-15-19-13(16-10-4-2-1-3-5-10)18-14(20-15)17-11-6-8-12(9-7-11)21(23)24/h1-9,13-14,16-18H,(H2,19,20,22)
InChIKeyZQGTZTFIWTXWIJ-UHFFFAOYSA-N
MW328.33 g/mol
LogP1.59
Rot. Bonds5

About 4-anilino-6-(4-nitroanilino)-1,3,5-triazinan-2-one

4-anilino-6-(4-nitroanilino)-1,3,5-triazinan-2-one (PubChem CID 78295164) has the molecular formula C15H16N6O3 and a molecular weight of 328.33 g/mol. Its IUPAC name is 4-anilino-6-(4-nitroanilino)-1,3,5-triazinan-2-one.

Molecular Properties

Compound Name4-anilino-6-(4-nitroanilino)-1,3,5-triazinan-2-one
PubChem CID78295164
Molecular FormulaC15H16N6O3
Molecular Weight328.33 g/mol
Exact Mass328.13
IUPAC Name4-anilino-6-(4-nitroanilino)-1,3,5-triazinan-2-one
SMILESO=C1NC(Nc2ccccc2)NC(Nc2ccc([N+](=O)[O-])cc2)N1
InChIInChI=1S/C15H16N6O3/c22-15-19-13(16-10-4-2-1-3-5-10)18-14(20-15)17-11-6-8-12(9-7-11)21(23)24/h1-9,13-14,16-18H,(H2,19,20,22)
InChIKeyZQGTZTFIWTXWIJ-UHFFFAOYSA-N
XLogP1.59
TPSA120.36 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 51.59
H-Bond Donors ≤ 55
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

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CID 71593523
(3S)-3-(4-nitroanilino)-3H-2-benzofuran-1-one
CID 7460415
3-(4-nitroanilino)-1-phenylpyrrolidine-2,5-dione
CID 19163761
(4-nitrophenyl)-diphenyl-sulfanylidene-λ5-phosphane
CID 71366671
azanium nitrobenzene
CID 22989049
arsane;nitrobenzene
CID 174282180
benzene;iron;nitrobenzene
CID 174446919
azane;nitrobenzene
CID 23197461
calcium nitrobenzene
CID 67916702
(9S,10S)-10-(4-nitroanilino)-9,10-dihydrophenanthren-9-ol
CID 11110369

Frequently Asked Questions

What is the IUPAC name of 4-anilino-6-(4-nitroanilino)-1,3,5-triazinan-2-one?
The IUPAC name of 4-anilino-6-(4-nitroanilino)-1,3,5-triazinan-2-one (CID 78295164) is 4-anilino-6-(4-nitroanilino)-1,3,5-triazinan-2-one.
What is the SMILES notation for 4-anilino-6-(4-nitroanilino)-1,3,5-triazinan-2-one?
The canonical SMILES for 4-anilino-6-(4-nitroanilino)-1,3,5-triazinan-2-one is O=C1NC(Nc2ccccc2)NC(Nc2ccc([N+](=O)[O-])cc2)N1.
What is the InChIKey of 4-anilino-6-(4-nitroanilino)-1,3,5-triazinan-2-one?
The InChIKey is ZQGTZTFIWTXWIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N6O3/c22-15-19-13(16-10-4-2-1-3-5-10)18-14(20-15)17-11-6-8-12(9-7-11)21(23)24/h1-9,13-14,16-18H,(H2,19,20,22).
What are the key properties of 4-anilino-6-(4-nitroanilino)-1,3,5-triazinan-2-one?
4-anilino-6-(4-nitroanilino)-1,3,5-triazinan-2-one has a molecular weight of 328.33 g/mol, XLogP of 1.59, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anilino-6-(4-nitroanilino)-1,3,5-triazinan-2-one is sourced from PubChem (CID 78295164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).