methyl 4-[(2,4-dinitrophenyl)hydrazinylidene]-4-(4-methylphenyl)butanoate

C18H18N4O6 — CID 2796320

IUPACmethyl 4-[(2,4-dinitrophenyl)hydrazinylidene]-4-(4-methylphenyl)butanoate
SMILESCOC(=O)CCC(=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(C)cc1
InChIInChI=1S/C18H18N4O6/c1-12-3-5-13(6-4-12)15(9-10-18(23)28-2)19-20-16-8-7-14(21(24)25)11-17(16)22(26)27/h3-8,11,20H,9-10H2,1-2H3
InChIKeyXQEVJUXKDSDTCU-UHFFFAOYSA-N
MW386.36 g/mol
LogP3.58
Rot. Bonds8

About methyl 4-[(2,4-dinitrophenyl)hydrazinylidene]-4-(4-methylphenyl)butanoate

methyl 4-[(2,4-dinitrophenyl)hydrazinylidene]-4-(4-methylphenyl)butanoate (PubChem CID 2796320) has the molecular formula C18H18N4O6 and a molecular weight of 386.36 g/mol. Its IUPAC name is methyl 4-[(2,4-dinitrophenyl)hydrazinylidene]-4-(4-methylphenyl)butanoate.

Molecular Properties

Compound Namemethyl 4-[(2,4-dinitrophenyl)hydrazinylidene]-4-(4-methylphenyl)butanoate
PubChem CID2796320
Molecular FormulaC18H18N4O6
Molecular Weight386.36 g/mol
Exact Mass386.12
IUPAC Namemethyl 4-[(2,4-dinitrophenyl)hydrazinylidene]-4-(4-methylphenyl)butanoate
SMILESCOC(=O)CCC(=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(C)cc1
InChIInChI=1S/C18H18N4O6/c1-12-3-5-13(6-4-12)15(9-10-18(23)28-2)19-20-16-8-7-14(21(24)25)11-17(16)22(26)27/h3-8,11,20H,9-10H2,1-2H3
InChIKeyXQEVJUXKDSDTCU-UHFFFAOYSA-N
XLogP3.58
TPSA136.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.36
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 methyl 4-[(2,4-dinitrophenyl)hydrazinylidene]-4-(4-methylphenyl)butanoate?
The IUPAC name of methyl 4-[(2,4-dinitrophenyl)hydrazinylidene]-4-(4-methylphenyl)butanoate (CID 2796320) is methyl 4-[(2,4-dinitrophenyl)hydrazinylidene]-4-(4-methylphenyl)butanoate.
What is the SMILES notation for methyl 4-[(2,4-dinitrophenyl)hydrazinylidene]-4-(4-methylphenyl)butanoate?
The canonical SMILES for methyl 4-[(2,4-dinitrophenyl)hydrazinylidene]-4-(4-methylphenyl)butanoate is COC(=O)CCC(=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(C)cc1.
What is the InChIKey of methyl 4-[(2,4-dinitrophenyl)hydrazinylidene]-4-(4-methylphenyl)butanoate?
The InChIKey is XQEVJUXKDSDTCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O6/c1-12-3-5-13(6-4-12)15(9-10-18(23)28-2)19-20-16-8-7-14(21(24)25)11-17(16)22(26)27/h3-8,11,20H,9-10H2,1-2H3.
What are the key properties of methyl 4-[(2,4-dinitrophenyl)hydrazinylidene]-4-(4-methylphenyl)butanoate?
methyl 4-[(2,4-dinitrophenyl)hydrazinylidene]-4-(4-methylphenyl)butanoate has a molecular weight of 386.36 g/mol, XLogP of 3.58, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2,4-dinitrophenyl)hydrazinylidene]-4-(4-methylphenyl)butanoate is sourced from PubChem (CID 2796320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).