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

C15H16N2O7 — CID 14319840

IUPAC5-[ethoxy-(4-nitroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCCOC(Nc1ccc([N+](=O)[O-])cc1)=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C15H16N2O7/c1-4-22-12(11-13(18)23-15(2,3)24-14(11)19)16-9-5-7-10(8-6-9)17(20)21/h5-8,16H,4H2,1-3H3
InChIKeySEGRQZMGDZKMGX-UHFFFAOYSA-N
MW336.30 g/mol
LogP2.09
Rot. Bonds5

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

5-[ethoxy-(4-nitroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 14319840) has the molecular formula C15H16N2O7 and a molecular weight of 336.30 g/mol. Its IUPAC name is 5-[ethoxy-(4-nitroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[ethoxy-(4-nitroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID14319840
Molecular FormulaC15H16N2O7
Molecular Weight336.30 g/mol
Exact Mass336.10
IUPAC Name5-[ethoxy-(4-nitroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCCOC(Nc1ccc([N+](=O)[O-])cc1)=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C15H16N2O7/c1-4-22-12(11-13(18)23-15(2,3)24-14(11)19)16-9-5-7-10(8-6-9)17(20)21/h5-8,16H,4H2,1-3H3
InChIKeySEGRQZMGDZKMGX-UHFFFAOYSA-N
XLogP2.09
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.30
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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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Related Compounds

ethyl N-[4-(4-nitrophenyl)phenyl]carbamate
CID 139700668
ethyl 4-[(4-nitrobenzoyl)amino]benzoate
CID 744546
ethyl 2-hydroxy-4-(4-nitroanilino)-4-oxo-2-(trifluoromethyl)butanoate
CID 19578777
(2R)-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-(4-nitrophenyl)-3-phenylpropanamide
CID 98136294
ethyl 2-benzyl-3-[(4-nitrophenyl)carbamoylamino]propanoate
CID 60612325
bis(O-ethyl N-(4-nitrophenyl)carbamothioate);4-pyridin-4-ylpyridine
CID 139194362
butyl N-(4-nitrophenyl)carbamate
CID 522878
ethyl 3-(4-nitroanilino)prop-2-enoate
CID 4083946
dimethyl-[1-(4-nitroanilino)propylidene]azanium
CID 21440501
ethyl (1S,2R,3S)-2-(hydroxymethyl)-3-[(4-nitrophenyl)carbamoyl]cyclopropane-1-carboxylate
CID 177440482
ethyl 4-[(4-nitrophenyl)carbamothioylamino]-4-oxobut-2-enoate
CID 3501991
1-ethyl-1-methyl-3-(4-nitrophenyl)thiourea
CID 174381000

Frequently Asked Questions

What is the IUPAC name of 5-[ethoxy-(4-nitroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[ethoxy-(4-nitroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 14319840) is 5-[ethoxy-(4-nitroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[ethoxy-(4-nitroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[ethoxy-(4-nitroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CCOC(Nc1ccc([N+](=O)[O-])cc1)=C1C(=O)OC(C)(C)OC1=O.
What is the InChIKey of 5-[ethoxy-(4-nitroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is SEGRQZMGDZKMGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O7/c1-4-22-12(11-13(18)23-15(2,3)24-14(11)19)16-9-5-7-10(8-6-9)17(20)21/h5-8,16H,4H2,1-3H3.
What are the key properties of 5-[ethoxy-(4-nitroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[ethoxy-(4-nitroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 336.30 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[ethoxy-(4-nitroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 14319840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).