5-[[4-(2-cyclohexylethoxy)-3-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione;ethane

C21H27N3O6 — CID 145432901

IUPAC5-[[4-(2-cyclohexylethoxy)-3-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione;ethane
SMILESCC.O=C1NC(=O)C(=Cc2ccc(OCCC3CCCCC3)c([N+](=O)[O-])c2)C(=O)N1
InChIInChI=1S/C19H21N3O6.C2H6/c23-17-14(18(24)21-19(25)20-17)10-13-6-7-16(15(11-13)22(26)27)28-9-8-12-4-2-1-3-5-12;1-2/h6-7,10-12H,1-5,8-9H2,(H2,20,21,23,24,25);1-2H3
InChIKeyQSTBBIKQSGOVIR-UHFFFAOYSA-N
MW417.46 g/mol
LogP3.72
Rot. Bonds6

About 5-[[4-(2-cyclohexylethoxy)-3-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione;ethane

5-[[4-(2-cyclohexylethoxy)-3-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione;ethane (PubChem CID 145432901) has the molecular formula C21H27N3O6 and a molecular weight of 417.46 g/mol. Its IUPAC name is 5-[[4-(2-cyclohexylethoxy)-3-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione;ethane.

Molecular Properties

Compound Name5-[[4-(2-cyclohexylethoxy)-3-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione;ethane
PubChem CID145432901
Molecular FormulaC21H27N3O6
Molecular Weight417.46 g/mol
Exact Mass417.19
IUPAC Name5-[[4-(2-cyclohexylethoxy)-3-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione;ethane
SMILESCC.O=C1NC(=O)C(=Cc2ccc(OCCC3CCCCC3)c([N+](=O)[O-])c2)C(=O)N1
InChIInChI=1S/C19H21N3O6.C2H6/c23-17-14(18(24)21-19(25)20-17)10-13-6-7-16(15(11-13)22(26)27)28-9-8-12-4-2-1-3-5-12;1-2/h6-7,10-12H,1-5,8-9H2,(H2,20,21,23,24,25);1-2H3
InChIKeyQSTBBIKQSGOVIR-UHFFFAOYSA-N
XLogP3.72
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 53.72
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(2-cyclohexylethoxy)-3-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione;ethane?
The IUPAC name of 5-[[4-(2-cyclohexylethoxy)-3-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione;ethane (CID 145432901) is 5-[[4-(2-cyclohexylethoxy)-3-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione;ethane.
What is the SMILES notation for 5-[[4-(2-cyclohexylethoxy)-3-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione;ethane?
The canonical SMILES for 5-[[4-(2-cyclohexylethoxy)-3-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione;ethane is CC.O=C1NC(=O)C(=Cc2ccc(OCCC3CCCCC3)c([N+](=O)[O-])c2)C(=O)N1.
What is the InChIKey of 5-[[4-(2-cyclohexylethoxy)-3-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione;ethane?
The InChIKey is QSTBBIKQSGOVIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O6.C2H6/c23-17-14(18(24)21-19(25)20-17)10-13-6-7-16(15(11-13)22(26)27)28-9-8-12-4-2-1-3-5-12;1-2/h6-7,10-12H,1-5,8-9H2,(H2,20,21,23,24,25);1-2H3.
What are the key properties of 5-[[4-(2-cyclohexylethoxy)-3-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione;ethane?
5-[[4-(2-cyclohexylethoxy)-3-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione;ethane has a molecular weight of 417.46 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(2-cyclohexylethoxy)-3-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione;ethane is sourced from PubChem (CID 145432901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).