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

C13H11ClN2O6 — CID 54504748

IUPAC5-[(4-chloro-2-nitroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2ccc(Cl)cc2[N+](=O)[O-])C(=O)O1
InChIInChI=1S/C13H11ClN2O6/c1-13(2)21-11(17)8(12(18)22-13)6-15-9-4-3-7(14)5-10(9)16(19)20/h3-6,15H,1-2H3
InChIKeyYEWZMFKQSPFSJT-UHFFFAOYSA-N
MW326.69 g/mol
LogP2.38
Rot. Bonds3

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

5-[(4-chloro-2-nitroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 54504748) has the molecular formula C13H11ClN2O6 and a molecular weight of 326.69 g/mol. Its IUPAC name is 5-[(4-chloro-2-nitroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(4-chloro-2-nitroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID54504748
Molecular FormulaC13H11ClN2O6
Molecular Weight326.69 g/mol
Exact Mass326.03
IUPAC Name5-[(4-chloro-2-nitroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2ccc(Cl)cc2[N+](=O)[O-])C(=O)O1
InChIInChI=1S/C13H11ClN2O6/c1-13(2)21-11(17)8(12(18)22-13)6-15-9-4-3-7(14)5-10(9)16(19)20/h3-6,15H,1-2H3
InChIKeyYEWZMFKQSPFSJT-UHFFFAOYSA-N
XLogP2.38
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.69
LogP ≤ 52.38
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

5-[(4-chloro-2-hydroxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168540867
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-[(2,3,4-trifluoroanilino)methylidene]-1,3-dioxane-4,6-dione
CID 168511579
5-[(2,5-dimethoxy-3-nitroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 10948148
3-[(2-nitroanilino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione
CID 2907617
5-[(2-chloro-3-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168540827
methyl 2-chloro-3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-6-fluorobenzoate
CID 168540661
4-chloro-N-(1-methylcyclopentyl)-2-nitroaniline
CID 61368894
2-[(4-chloro-2-nitroanilino)methylidene]propanedioic acid
CID 19592943
methyl 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3,5-dinitrobenzoate
CID 168540750
5-[(2,3-difluoroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168541140

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chloro-2-nitroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[(4-chloro-2-nitroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 54504748) is 5-[(4-chloro-2-nitroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[(4-chloro-2-nitroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(4-chloro-2-nitroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=CNc2ccc(Cl)cc2[N+](=O)[O-])C(=O)O1.
What is the InChIKey of 5-[(4-chloro-2-nitroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is YEWZMFKQSPFSJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O6/c1-13(2)21-11(17)8(12(18)22-13)6-15-9-4-3-7(14)5-10(9)16(19)20/h3-6,15H,1-2H3.
What are the key properties of 5-[(4-chloro-2-nitroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[(4-chloro-2-nitroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 326.69 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chloro-2-nitroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 54504748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).