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

C14H14N2O6 — CID 168511590

IUPAC2,2-dimethyl-5-[(2-methyl-6-nitroanilino)methylidene]-1,3-dioxane-4,6-dione
SMILESCc1cccc([N+](=O)[O-])c1NC=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C14H14N2O6/c1-8-5-4-6-10(16(19)20)11(8)15-7-9-12(17)21-14(2,3)22-13(9)18/h4-7,15H,1-3H3
InChIKeyGBAWAKVLGKNCBF-UHFFFAOYSA-N
MW306.27 g/mol
LogP2.04
Rot. Bonds3

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

2,2-dimethyl-5-[(2-methyl-6-nitroanilino)methylidene]-1,3-dioxane-4,6-dione (PubChem CID 168511590) has the molecular formula C14H14N2O6 and a molecular weight of 306.27 g/mol. Its IUPAC name is 2,2-dimethyl-5-[(2-methyl-6-nitroanilino)methylidene]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-[(2-methyl-6-nitroanilino)methylidene]-1,3-dioxane-4,6-dione
PubChem CID168511590
Molecular FormulaC14H14N2O6
Molecular Weight306.27 g/mol
Exact Mass306.09
IUPAC Name2,2-dimethyl-5-[(2-methyl-6-nitroanilino)methylidene]-1,3-dioxane-4,6-dione
SMILESCc1cccc([N+](=O)[O-])c1NC=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C14H14N2O6/c1-8-5-4-6-10(16(19)20)11(8)15-7-9-12(17)21-14(2,3)22-13(9)18/h4-7,15H,1-3H3
InChIKeyGBAWAKVLGKNCBF-UHFFFAOYSA-N
XLogP2.04
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.27
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Related Compounds

4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3,5-dinitrobenzoic acid
CID 168540505
5-[(2-iodo-6-methyl-4-nitroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168538191
methyl 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3,5-dinitrobenzoate
CID 168540750
5-[(4-chloro-2-nitroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 54504748
4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-nitrobenzenesulfonic acid
CID 168540910
5-[(2,6-difluoroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168511574
5-[(2-chloro-3-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168540827
3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-nitrobenzamide
CID 168539902
5-[[2-(cyclopropylamino)-3-methylanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168538209
N-bromo-2-methyl-6-nitroaniline
CID 140553007
5-[(2,5-dimethoxy-3-nitroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 10948148
2,2-dimethyl-5-[[(5-nitro-1,3-thiazol-2-yl)amino]methylidene]-1,3-dioxane-4,6-dione
CID 5015792

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[(2-methyl-6-nitroanilino)methylidene]-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-[(2-methyl-6-nitroanilino)methylidene]-1,3-dioxane-4,6-dione (CID 168511590) is 2,2-dimethyl-5-[(2-methyl-6-nitroanilino)methylidene]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-[(2-methyl-6-nitroanilino)methylidene]-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-[(2-methyl-6-nitroanilino)methylidene]-1,3-dioxane-4,6-dione is Cc1cccc([N+](=O)[O-])c1NC=C1C(=O)OC(C)(C)OC1=O.
What is the InChIKey of 2,2-dimethyl-5-[(2-methyl-6-nitroanilino)methylidene]-1,3-dioxane-4,6-dione?
The InChIKey is GBAWAKVLGKNCBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O6/c1-8-5-4-6-10(16(19)20)11(8)15-7-9-12(17)21-14(2,3)22-13(9)18/h4-7,15H,1-3H3.
What are the key properties of 2,2-dimethyl-5-[(2-methyl-6-nitroanilino)methylidene]-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-[(2-methyl-6-nitroanilino)methylidene]-1,3-dioxane-4,6-dione has a molecular weight of 306.27 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[(2-methyl-6-nitroanilino)methylidene]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168511590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).