5-[(2,5-dimethoxy-3-nitroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

C15H16N2O8 — CID 10948148

IUPAC5-[(2,5-dimethoxy-3-nitroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCOc1cc(NC=C2C(=O)OC(C)(C)OC2=O)c(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C15H16N2O8/c1-15(2)24-13(18)9(14(19)25-15)7-16-10-5-8(22-3)6-11(17(20)21)12(10)23-4/h5-7,16H,1-4H3
InChIKeyHFGILCZDAVPITD-UHFFFAOYSA-N
MW352.30 g/mol
LogP1.74
Rot. Bonds5

About 5-[(2,5-dimethoxy-3-nitroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[(2,5-dimethoxy-3-nitroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 10948148) has the molecular formula C15H16N2O8 and a molecular weight of 352.30 g/mol. Its IUPAC name is 5-[(2,5-dimethoxy-3-nitroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(2,5-dimethoxy-3-nitroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID10948148
Molecular FormulaC15H16N2O8
Molecular Weight352.30 g/mol
Exact Mass352.09
IUPAC Name5-[(2,5-dimethoxy-3-nitroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCOc1cc(NC=C2C(=O)OC(C)(C)OC2=O)c(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C15H16N2O8/c1-15(2)24-13(18)9(14(19)25-15)7-16-10-5-8(22-3)6-11(17(20)21)12(10)23-4/h5-7,16H,1-4H3
InChIKeyHFGILCZDAVPITD-UHFFFAOYSA-N
XLogP1.74
TPSA126.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.30
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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'}

Analyze 5-[(2,5-dimethoxy-3-nitroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(4-chloro-2-nitroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 54504748
3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-nitrobenzamide
CID 168539902
2,2-dimethyl-5-[(2-methyl-6-nitroanilino)methylidene]-1,3-dioxane-4,6-dione
CID 168511590
2,2-dimethyl-5-[(2-methyl-4-nitro-5-piperazin-1-ylanilino)methylidene]-1,3-dioxane-4,6-dione
CID 168539386
1-ethyl-2,5-dimethoxy-3-nitrobenzene
CID 71106488
2,2-dimethyl-5-[[(5-nitro-1,3-thiazol-2-yl)amino]methylidene]-1,3-dioxane-4,6-dione
CID 5015792
5-[(2-bromo-4-chloro-5-methoxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168538131
3-[(2-nitroanilino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione
CID 2907617
5-[(2-iodo-6-methyl-4-nitroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168538191
1-(dimethoxymethyl)-2,5-dimethoxy-3-nitrobenzene
CID 11821231
5-[[3-[1-(2-methoxyphenyl)ethylideneamino]oxy-5-nitroanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168537794
methyl 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-hydroxy-5-methoxybenzoate
CID 168539200

Frequently Asked Questions

What is the IUPAC name of 5-[(2,5-dimethoxy-3-nitroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[(2,5-dimethoxy-3-nitroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 10948148) is 5-[(2,5-dimethoxy-3-nitroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[(2,5-dimethoxy-3-nitroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(2,5-dimethoxy-3-nitroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is COc1cc(NC=C2C(=O)OC(C)(C)OC2=O)c(OC)c([N+](=O)[O-])c1.
What is the InChIKey of 5-[(2,5-dimethoxy-3-nitroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is HFGILCZDAVPITD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O8/c1-15(2)24-13(18)9(14(19)25-15)7-16-10-5-8(22-3)6-11(17(20)21)12(10)23-4/h5-7,16H,1-4H3.
What are the key properties of 5-[(2,5-dimethoxy-3-nitroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[(2,5-dimethoxy-3-nitroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 352.30 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,5-dimethoxy-3-nitroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 10948148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).