5-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione

C10H7N3O5 — CID 143152794

IUPAC5-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(c2cccc([N+](=O)[O-])c2)C(=O)N1
InChIInChI=1S/C10H7N3O5/c14-8-7(9(15)12-10(16)11-8)5-2-1-3-6(4-5)13(17)18/h1-4,7H,(H2,11,12,14,15,16)
InChIKeyBUWNPSBIKNXICU-UHFFFAOYSA-N
MW249.18 g/mol
LogP0.04
Rot. Bonds2

About 5-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione

5-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 143152794) has the molecular formula C10H7N3O5 and a molecular weight of 249.18 g/mol. Its IUPAC name is 5-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione
PubChem CID143152794
Molecular FormulaC10H7N3O5
Molecular Weight249.18 g/mol
Exact Mass249.04
IUPAC Name5-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(c2cccc([N+](=O)[O-])c2)C(=O)N1
InChIInChI=1S/C10H7N3O5/c14-8-7(9(15)12-10(16)11-8)5-2-1-3-6(4-5)13(17)18/h1-4,7H,(H2,11,12,14,15,16)
InChIKeyBUWNPSBIKNXICU-UHFFFAOYSA-N
XLogP0.04
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.18
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(6S)-6-(3-nitrophenyl)-5,8-diazaspiro[3.4]octan-7-one
CID 86334218
2-(3-nitrophenyl)oxolan-3-amine
CID 79365956
2-amino-4-(3-nitrophenyl)-4,5-dihydro-1H-pyrimidin-6-one
CID 46245825
2-(3-nitrophenyl)-1,3-dioxole
CID 141349380
(4S)-2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 141094935
3-(3-nitrophenyl)-(1,2-15N2)3H-diazirine
CID 164713943
6,10-dimethyl-8-(3-nitrophenyl)-2,4,5,11,12-pentazatricyclo[7.3.0.03,7]dodeca-1(12),3,6,9-tetraene
CID 137178190
2,2-dimethyl-3-(3-nitrophenyl)cyclobutan-1-amine
CID 81415405
5-(3-nitrophenyl)-1,3,4,5-tetrahydroindeno[1,2-b]pyridin-2-one
CID 71319561
(4S)-5-ethoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 32627449
bis(2-aminoethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;dihydrochloride
CID 70103681
3-acetyl-2-methyl-4-(3-nitrophenyl)-1,4-dihydroindeno[1,2-b]pyridin-5-one
CID 3628896

Frequently Asked Questions

What is the IUPAC name of 5-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione (CID 143152794) is 5-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione is O=C1NC(=O)C(c2cccc([N+](=O)[O-])c2)C(=O)N1.
What is the InChIKey of 5-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is BUWNPSBIKNXICU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N3O5/c14-8-7(9(15)12-10(16)11-8)5-2-1-3-6(4-5)13(17)18/h1-4,7H,(H2,11,12,14,15,16).
What are the key properties of 5-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione?
5-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 249.18 g/mol, XLogP of 0.04, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 143152794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).