5-[(2-nitrophenyl)-(2,4,6-trioxo-1,3-diazinan-5-yl)methyl]-1,3-diazinane-2,4,6-trione

C15H11N5O8 — CID 4117238

IUPAC5-[(2-nitrophenyl)-(2,4,6-trioxo-1,3-diazinan-5-yl)methyl]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(C(c2ccccc2[N+](=O)[O-])C2C(=O)NC(=O)NC2=O)C(=O)N1
InChIInChI=1S/C15H11N5O8/c21-10-8(11(22)17-14(25)16-10)7(5-3-1-2-4-6(5)20(27)28)9-12(23)18-15(26)19-13(9)24/h1-4,7-9H,(H2,16,17,21,22,25)(H2,18,19,23,24,26)
InChIKeyJNOZEACEIJSOSX-UHFFFAOYSA-N
MW389.28 g/mol
LogP-1.36
Rot. Bonds4

About 5-[(2-nitrophenyl)-(2,4,6-trioxo-1,3-diazinan-5-yl)methyl]-1,3-diazinane-2,4,6-trione

5-[(2-nitrophenyl)-(2,4,6-trioxo-1,3-diazinan-5-yl)methyl]-1,3-diazinane-2,4,6-trione (PubChem CID 4117238) has the molecular formula C15H11N5O8 and a molecular weight of 389.28 g/mol. Its IUPAC name is 5-[(2-nitrophenyl)-(2,4,6-trioxo-1,3-diazinan-5-yl)methyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(2-nitrophenyl)-(2,4,6-trioxo-1,3-diazinan-5-yl)methyl]-1,3-diazinane-2,4,6-trione
PubChem CID4117238
Molecular FormulaC15H11N5O8
Molecular Weight389.28 g/mol
Exact Mass389.06
IUPAC Name5-[(2-nitrophenyl)-(2,4,6-trioxo-1,3-diazinan-5-yl)methyl]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(C(c2ccccc2[N+](=O)[O-])C2C(=O)NC(=O)NC2=O)C(=O)N1
InChIInChI=1S/C15H11N5O8/c21-10-8(11(22)17-14(25)16-10)7(5-3-1-2-4-6(5)20(27)28)9-12(23)18-15(26)19-13(9)24/h1-4,7-9H,(H2,16,17,21,22,25)(H2,18,19,23,24,26)
InChIKeyJNOZEACEIJSOSX-UHFFFAOYSA-N
XLogP-1.36
TPSA193.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.28
LogP ≤ 5-1.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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1-(2-nitrophenyl)propane-1,2-diol
CID 10943439
1,3-dibromo-1,3-bis(2-nitrophenyl)propan-2-one
CID 101219469
(2S)-2-bromo-2-(2-nitrophenyl)acetaldehyde
CID 138680871
2,2,2-trichloro-1-(2-nitrophenyl)ethanol
CID 11207975
1-[(R)-cyclopropyl-(2-nitrophenyl)methyl]piperazine
CID 171285254

Frequently Asked Questions

What is the IUPAC name of 5-[(2-nitrophenyl)-(2,4,6-trioxo-1,3-diazinan-5-yl)methyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(2-nitrophenyl)-(2,4,6-trioxo-1,3-diazinan-5-yl)methyl]-1,3-diazinane-2,4,6-trione (CID 4117238) is 5-[(2-nitrophenyl)-(2,4,6-trioxo-1,3-diazinan-5-yl)methyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(2-nitrophenyl)-(2,4,6-trioxo-1,3-diazinan-5-yl)methyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(2-nitrophenyl)-(2,4,6-trioxo-1,3-diazinan-5-yl)methyl]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)C(C(c2ccccc2[N+](=O)[O-])C2C(=O)NC(=O)NC2=O)C(=O)N1.
What is the InChIKey of 5-[(2-nitrophenyl)-(2,4,6-trioxo-1,3-diazinan-5-yl)methyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is JNOZEACEIJSOSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N5O8/c21-10-8(11(22)17-14(25)16-10)7(5-3-1-2-4-6(5)20(27)28)9-12(23)18-15(26)19-13(9)24/h1-4,7-9H,(H2,16,17,21,22,25)(H2,18,19,23,24,26).
What are the key properties of 5-[(2-nitrophenyl)-(2,4,6-trioxo-1,3-diazinan-5-yl)methyl]-1,3-diazinane-2,4,6-trione?
5-[(2-nitrophenyl)-(2,4,6-trioxo-1,3-diazinan-5-yl)methyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 389.28 g/mol, XLogP of -1.36, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-nitrophenyl)-(2,4,6-trioxo-1,3-diazinan-5-yl)methyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 4117238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).