5-[(4-bromo-3-methoxy-5-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

C15H16BrNO5 — CID 178121405

IUPAC5-[(4-bromo-3-methoxy-5-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCOc1cc(NC=C2C(=O)OC(C)(C)OC2=O)cc(C)c1Br
InChIInChI=1S/C15H16BrNO5/c1-8-5-9(6-11(20-4)12(8)16)17-7-10-13(18)21-15(2,3)22-14(10)19/h5-7,17H,1-4H3
InChIKeyFMTSFMCNMHVXNL-UHFFFAOYSA-N
MW370.20 g/mol
LogP2.90
Rot. Bonds3

About 5-[(4-bromo-3-methoxy-5-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[(4-bromo-3-methoxy-5-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 178121405) has the molecular formula C15H16BrNO5 and a molecular weight of 370.20 g/mol. Its IUPAC name is 5-[(4-bromo-3-methoxy-5-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(4-bromo-3-methoxy-5-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID178121405
Molecular FormulaC15H16BrNO5
Molecular Weight370.20 g/mol
Exact Mass369.02
IUPAC Name5-[(4-bromo-3-methoxy-5-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCOc1cc(NC=C2C(=O)OC(C)(C)OC2=O)cc(C)c1Br
InChIInChI=1S/C15H16BrNO5/c1-8-5-9(6-11(20-4)12(8)16)17-7-10-13(18)21-15(2,3)22-14(10)19/h5-7,17H,1-4H3
InChIKeyFMTSFMCNMHVXNL-UHFFFAOYSA-N
XLogP2.90
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.20
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

5-[(3,5-dimethylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 17138409
5-[(4-chloro-3,5-dimethylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168540037
N-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methoxyphenyl]acetamide
CID 168537431
5-[(2-bromo-4-chloro-5-methoxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168538131
ethyl 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methoxybenzoate
CID 58880262
5-[(4-bromo-3-ethoxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168541026
5-[(3-bromoanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 17252219
methyl 2-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methoxyphenoxy]acetate
CID 168538101
2,2-dimethyl-5-[(3,4,5-trichloroanilino)methylidene]-1,3-dioxane-4,6-dione
CID 168536672
5-[(4-bromo-2,5-dimethylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168536761
N-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methoxyphenyl]-2-methoxyacetamide
CID 168537121
5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methoxy-N,N-dimethylbenzamide
CID 168537487

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromo-3-methoxy-5-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[(4-bromo-3-methoxy-5-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 178121405) is 5-[(4-bromo-3-methoxy-5-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[(4-bromo-3-methoxy-5-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(4-bromo-3-methoxy-5-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is COc1cc(NC=C2C(=O)OC(C)(C)OC2=O)cc(C)c1Br.
What is the InChIKey of 5-[(4-bromo-3-methoxy-5-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is FMTSFMCNMHVXNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO5/c1-8-5-9(6-11(20-4)12(8)16)17-7-10-13(18)21-15(2,3)22-14(10)19/h5-7,17H,1-4H3.
What are the key properties of 5-[(4-bromo-3-methoxy-5-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[(4-bromo-3-methoxy-5-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 370.20 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromo-3-methoxy-5-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 178121405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).