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

C15H12N6O3 — CID 86206737

IUPAC6-anilino-4-(4-nitroanilino)-1H-1,3,5-triazin-2-one
SMILESO=c1nc(Nc2ccc([N+](=O)[O-])cc2)nc(Nc2ccccc2)[nH]1
InChIInChI=1S/C15H12N6O3/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/h1-9H,(H3,16,17,18,19,20,22)
InChIKeyJNFCFRCRACBBPP-UHFFFAOYSA-N
MW324.30 g/mol
LogP2.56
Rot. Bonds5

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

6-anilino-4-(4-nitroanilino)-1H-1,3,5-triazin-2-one (PubChem CID 86206737) has the molecular formula C15H12N6O3 and a molecular weight of 324.30 g/mol. Its IUPAC name is 6-anilino-4-(4-nitroanilino)-1H-1,3,5-triazin-2-one.

Molecular Properties

Compound Name6-anilino-4-(4-nitroanilino)-1H-1,3,5-triazin-2-one
PubChem CID86206737
Molecular FormulaC15H12N6O3
Molecular Weight324.30 g/mol
Exact Mass324.10
IUPAC Name6-anilino-4-(4-nitroanilino)-1H-1,3,5-triazin-2-one
SMILESO=c1nc(Nc2ccc([N+](=O)[O-])cc2)nc(Nc2ccccc2)[nH]1
InChIInChI=1S/C15H12N6O3/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/h1-9H,(H3,16,17,18,19,20,22)
InChIKeyJNFCFRCRACBBPP-UHFFFAOYSA-N
XLogP2.56
TPSA125.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.30
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-methoxyanilino)-4-(4-nitroanilino)-1H-1,3,5-triazin-2-one
CID 135489919
2-N-(4-nitrophenyl)-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine
CID 71593523
6-chloro-2-N-(4-nitrophenyl)-4-N-phenyl-1,3,5-triazine-2,4-diamine
CID 4187713
6-tert-butyl-2-N-(4-nitrophenyl)-4-N-phenyl-1,3,5-triazine-2,4-diamine
CID 156663716
3-[[4-(3-carboxyanilino)-6-oxo-1H-1,3,5-triazin-2-yl]amino]benzoic acid
CID 136716664
4-chloro-6-hydrazinyl-N-(4-nitrophenyl)-1,3,5-triazin-2-amine
CID 125493077
3-[[4-anilino-6-(4-nitroanilino)-1,3,5-triazin-2-yl]diazenyl]-1H-indol-2-ol
CID 135939450
2-N-[(E)-[(E)-2-bromo-3-phenylprop-2-enylidene]amino]-4-N-(4-nitrophenyl)-6-N-phenyl-1,3,5-triazine-2,4,6-triamine
CID 22303545
2-[(E)-[[4-anilino-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol
CID 135637772
N-(4-nitrophenyl)-7,12-diphenyl-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1,3,5,7,9,11,13(16),14-octaen-2-amine
CID 136683340
2-N-[(Z)-(2-fluoro-5-nitrophenyl)methylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine
CID 6088818
N-(4-tert-butylphenyl)-6-nitro-1H-benzimidazol-2-amine
CID 70691011

Frequently Asked Questions

What is the IUPAC name of 6-anilino-4-(4-nitroanilino)-1H-1,3,5-triazin-2-one?
The IUPAC name of 6-anilino-4-(4-nitroanilino)-1H-1,3,5-triazin-2-one (CID 86206737) is 6-anilino-4-(4-nitroanilino)-1H-1,3,5-triazin-2-one.
What is the SMILES notation for 6-anilino-4-(4-nitroanilino)-1H-1,3,5-triazin-2-one?
The canonical SMILES for 6-anilino-4-(4-nitroanilino)-1H-1,3,5-triazin-2-one is O=c1nc(Nc2ccc([N+](=O)[O-])cc2)nc(Nc2ccccc2)[nH]1.
What is the InChIKey of 6-anilino-4-(4-nitroanilino)-1H-1,3,5-triazin-2-one?
The InChIKey is JNFCFRCRACBBPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N6O3/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/h1-9H,(H3,16,17,18,19,20,22).
What are the key properties of 6-anilino-4-(4-nitroanilino)-1H-1,3,5-triazin-2-one?
6-anilino-4-(4-nitroanilino)-1H-1,3,5-triazin-2-one has a molecular weight of 324.30 g/mol, XLogP of 2.56, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-anilino-4-(4-nitroanilino)-1H-1,3,5-triazin-2-one is sourced from PubChem (CID 86206737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).