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

C20H25N3O6 — CID 145432880

IUPAC5-[(3-nitro-4-nonoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCCCCCCCCCOc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C20H25N3O6/c1-2-3-4-5-6-7-8-11-29-17-10-9-14(13-16(17)23(27)28)12-15-18(24)21-20(26)22-19(15)25/h9-10,12-13H,2-8,11H2,1H3,(H2,21,22,24,25,26)
InChIKeyHELNDRAGDPWGNJ-UHFFFAOYSA-N
MW403.44 g/mol
LogP3.47
Rot. Bonds11

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

5-[(3-nitro-4-nonoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 145432880) has the molecular formula C20H25N3O6 and a molecular weight of 403.44 g/mol. Its IUPAC name is 5-[(3-nitro-4-nonoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(3-nitro-4-nonoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID145432880
Molecular FormulaC20H25N3O6
Molecular Weight403.44 g/mol
Exact Mass403.17
IUPAC Name5-[(3-nitro-4-nonoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCCCCCCCCCOc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C20H25N3O6/c1-2-3-4-5-6-7-8-11-29-17-10-9-14(13-16(17)23(27)28)12-15-18(24)21-20(26)22-19(15)25/h9-10,12-13H,2-8,11H2,1H3,(H2,21,22,24,25,26)
InChIKeyHELNDRAGDPWGNJ-UHFFFAOYSA-N
XLogP3.47
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 53.47
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': 'Aliphatic_long_chain', '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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Related Compounds

5-[(3-ethoxy-4-hexoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 3386633
5-[[4-(2-cyclohexylethoxy)-3-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione;ethane
CID 145432901
5-[(4-butoxy-3-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126414957
4-methyl-2-nitro-1-octoxybenzene
CID 11708750
1-dodecoxy-2,4-dinitrobenzene
CID 101149819
5-[(3-ethoxy-4-propoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 46498492
5-[(4-methoxy-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 4521323
3-nitro-4-propoxybenzaldehyde
CID 28690176
3-hexoxy-4-nitrobenzaldehyde
CID 62115715
1,2-dihexadecoxy-4,5-dinitrobenzene
CID 56641644
4-hexadecoxy-3-nitrobenzenesulfonic acid
CID 4137695
4-(chloromethyl)-2-nitro-1-pentoxybenzene
CID 14143299

Frequently Asked Questions

What is the IUPAC name of 5-[(3-nitro-4-nonoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(3-nitro-4-nonoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione (CID 145432880) is 5-[(3-nitro-4-nonoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(3-nitro-4-nonoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(3-nitro-4-nonoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione is CCCCCCCCCOc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1[N+](=O)[O-].
What is the InChIKey of 5-[(3-nitro-4-nonoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is HELNDRAGDPWGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O6/c1-2-3-4-5-6-7-8-11-29-17-10-9-14(13-16(17)23(27)28)12-15-18(24)21-20(26)22-19(15)25/h9-10,12-13H,2-8,11H2,1H3,(H2,21,22,24,25,26).
What are the key properties of 5-[(3-nitro-4-nonoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
5-[(3-nitro-4-nonoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 403.44 g/mol, XLogP of 3.47, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-nitro-4-nonoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 145432880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).