1-(4-nitrophenyl)-2,4,6-trioxo-N-phenyl-1,3-diazinane-5-carboxamide

C17H12N4O6 — CID 134156117

IUPAC1-(4-nitrophenyl)-2,4,6-trioxo-N-phenyl-1,3-diazinane-5-carboxamide
SMILESO=C1NC(=O)N(c2ccc([N+](=O)[O-])cc2)C(=O)C1C(=O)Nc1ccccc1
InChIInChI=1S/C17H12N4O6/c22-14(18-10-4-2-1-3-5-10)13-15(23)19-17(25)20(16(13)24)11-6-8-12(9-7-11)21(26)27/h1-9,13H,(H,18,22)(H,19,23,25)
InChIKeyKPMJJVZICTZUCF-UHFFFAOYSA-N
MW368.31 g/mol
LogP1.43
Rot. Bonds4

About 1-(4-nitrophenyl)-2,4,6-trioxo-N-phenyl-1,3-diazinane-5-carboxamide

1-(4-nitrophenyl)-2,4,6-trioxo-N-phenyl-1,3-diazinane-5-carboxamide (PubChem CID 134156117) has the molecular formula C17H12N4O6 and a molecular weight of 368.31 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-2,4,6-trioxo-N-phenyl-1,3-diazinane-5-carboxamide.

Molecular Properties

Compound Name1-(4-nitrophenyl)-2,4,6-trioxo-N-phenyl-1,3-diazinane-5-carboxamide
PubChem CID134156117
Molecular FormulaC17H12N4O6
Molecular Weight368.31 g/mol
Exact Mass368.08
IUPAC Name1-(4-nitrophenyl)-2,4,6-trioxo-N-phenyl-1,3-diazinane-5-carboxamide
SMILESO=C1NC(=O)N(c2ccc([N+](=O)[O-])cc2)C(=O)C1C(=O)Nc1ccccc1
InChIInChI=1S/C17H12N4O6/c22-14(18-10-4-2-1-3-5-10)13-15(23)19-17(25)20(16(13)24)11-6-8-12(9-7-11)21(26)27/h1-9,13H,(H,18,22)(H,19,23,25)
InChIKeyKPMJJVZICTZUCF-UHFFFAOYSA-N
XLogP1.43
TPSA138.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.31
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-fluorophenyl)-3-[(2,4,6-trioxo-1-phenyl-1,3-diazinane-5-carbonyl)amino]urea
CID 134143529
2,4-bis(4-nitrophenyl)-1-N,3-N-diphenylcyclobutane-1,3-dicarboxamide
CID 122396351
(1S,11R,12S,16S)-14-(4-nitrophenyl)-13,15-dioxo-N-phenyl-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
CID 51651077
(3R)-N-(4-nitrophenyl)-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 7325425
1-[(4-nitrophenyl)methyl]-N-phenylpiperidine-4-carboxamide
CID 9134208
N-[4-(1,3-dioxoisoindol-2-yl)phenyl]-4-nitrobenzamide
CID 3956330
2-anilino-N-(4-nitrophenyl)-2-sulfanylideneacetamide
CID 17385609
1-(3,4-dimethylphenyl)-N-(4-nitrophenyl)-2,6-dioxo-1,3-diazinane-5-carboxamide
CID 78450804
(4R)-4-acetyl-1-(4-nitrophenyl)pyrrolidine-2,3,5-trione
CID 98392481
2-[3-[(Z)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-phenylacetamide
CID 126267182
2-(2,5-dioxo-4-phenylimidazolidin-1-yl)-N-(4-nitrophenyl)acetamide
CID 84571824
2,2-dichloro-N-(4-nitrophenyl)-3-phenylcyclopropane-1-carboxamide
CID 2885035

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-2,4,6-trioxo-N-phenyl-1,3-diazinane-5-carboxamide?
The IUPAC name of 1-(4-nitrophenyl)-2,4,6-trioxo-N-phenyl-1,3-diazinane-5-carboxamide (CID 134156117) is 1-(4-nitrophenyl)-2,4,6-trioxo-N-phenyl-1,3-diazinane-5-carboxamide.
What is the SMILES notation for 1-(4-nitrophenyl)-2,4,6-trioxo-N-phenyl-1,3-diazinane-5-carboxamide?
The canonical SMILES for 1-(4-nitrophenyl)-2,4,6-trioxo-N-phenyl-1,3-diazinane-5-carboxamide is O=C1NC(=O)N(c2ccc([N+](=O)[O-])cc2)C(=O)C1C(=O)Nc1ccccc1.
What is the InChIKey of 1-(4-nitrophenyl)-2,4,6-trioxo-N-phenyl-1,3-diazinane-5-carboxamide?
The InChIKey is KPMJJVZICTZUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O6/c22-14(18-10-4-2-1-3-5-10)13-15(23)19-17(25)20(16(13)24)11-6-8-12(9-7-11)21(26)27/h1-9,13H,(H,18,22)(H,19,23,25).
What are the key properties of 1-(4-nitrophenyl)-2,4,6-trioxo-N-phenyl-1,3-diazinane-5-carboxamide?
1-(4-nitrophenyl)-2,4,6-trioxo-N-phenyl-1,3-diazinane-5-carboxamide has a molecular weight of 368.31 g/mol, XLogP of 1.43, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-2,4,6-trioxo-N-phenyl-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 134156117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).