5-[(5-nitro-2-piperidin-1-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione

C16H16N4O5 — CID 11984914

IUPAC5-[(5-nitro-2-piperidin-1-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(=Cc2cc([N+](=O)[O-])ccc2N2CCCCC2)C(=O)N1
InChIInChI=1S/C16H16N4O5/c21-14-12(15(22)18-16(23)17-14)9-10-8-11(20(24)25)4-5-13(10)19-6-2-1-3-7-19/h4-5,8-9H,1-3,6-7H2,(H2,17,18,21,22,23)
InChIKeyBDYWDEUONROLQW-UHFFFAOYSA-N
MW344.33 g/mol
LogP1.33
Rot. Bonds3

About 5-[(5-nitro-2-piperidin-1-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione

5-[(5-nitro-2-piperidin-1-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 11984914) has the molecular formula C16H16N4O5 and a molecular weight of 344.33 g/mol. Its IUPAC name is 5-[(5-nitro-2-piperidin-1-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(5-nitro-2-piperidin-1-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID11984914
Molecular FormulaC16H16N4O5
Molecular Weight344.33 g/mol
Exact Mass344.11
IUPAC Name5-[(5-nitro-2-piperidin-1-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(=Cc2cc([N+](=O)[O-])ccc2N2CCCCC2)C(=O)N1
InChIInChI=1S/C16H16N4O5/c21-14-12(15(22)18-16(23)17-14)9-10-8-11(20(24)25)4-5-13(10)19-6-2-1-3-7-19/h4-5,8-9H,1-3,6-7H2,(H2,17,18,21,22,23)
InChIKeyBDYWDEUONROLQW-UHFFFAOYSA-N
XLogP1.33
TPSA121.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.33
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-nitro-2-piperidin-1-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(5-nitro-2-piperidin-1-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione (CID 11984914) is 5-[(5-nitro-2-piperidin-1-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(5-nitro-2-piperidin-1-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(5-nitro-2-piperidin-1-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)C(=Cc2cc([N+](=O)[O-])ccc2N2CCCCC2)C(=O)N1.
What is the InChIKey of 5-[(5-nitro-2-piperidin-1-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is BDYWDEUONROLQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O5/c21-14-12(15(22)18-16(23)17-14)9-10-8-11(20(24)25)4-5-13(10)19-6-2-1-3-7-19/h4-5,8-9H,1-3,6-7H2,(H2,17,18,21,22,23).
What are the key properties of 5-[(5-nitro-2-piperidin-1-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
5-[(5-nitro-2-piperidin-1-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 344.33 g/mol, XLogP of 1.33, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-nitro-2-piperidin-1-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 11984914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).