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

C15H16BrNO4 — CID 168536761

IUPAC5-[(4-bromo-2,5-dimethylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCc1cc(NC=C2C(=O)OC(C)(C)OC2=O)c(C)cc1Br
InChIInChI=1S/C15H16BrNO4/c1-8-6-12(9(2)5-11(8)16)17-7-10-13(18)20-15(3,4)21-14(10)19/h5-7,17H,1-4H3
InChIKeyDQLMSGRJYCNVAY-UHFFFAOYSA-N
MW354.20 g/mol
LogP3.20
Rot. Bonds2

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

5-[(4-bromo-2,5-dimethylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168536761) has the molecular formula C15H16BrNO4 and a molecular weight of 354.20 g/mol. Its IUPAC name is 5-[(4-bromo-2,5-dimethylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(4-bromo-2,5-dimethylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168536761
Molecular FormulaC15H16BrNO4
Molecular Weight354.20 g/mol
Exact Mass353.03
IUPAC Name5-[(4-bromo-2,5-dimethylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCc1cc(NC=C2C(=O)OC(C)(C)OC2=O)c(C)cc1Br
InChIInChI=1S/C15H16BrNO4/c1-8-6-12(9(2)5-11(8)16)17-7-10-13(18)20-15(3,4)21-14(10)19/h5-7,17H,1-4H3
InChIKeyDQLMSGRJYCNVAY-UHFFFAOYSA-N
XLogP3.20
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.20
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(4-bromo-5-chloro-2-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168536631
methyl 5-bromo-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methylbenzoate
CID 168540546
5-[(2-bromo-4-fluoro-5-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168540769
5-[(2,4-dichloro-5-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168540834
N-[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4,5-dimethylphenyl]acetamide
CID 168537366
5-[(2,3-difluoro-4-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168540307
5-[(2-fluoro-3-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 162001291
5-[(3,5-dimethylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 17138409
5-[(2-chloro-3-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168540827
2,2-dimethyl-5-[[(6-methylquinolin-7-yl)amino]methylidene]-1,3-dioxane-4,6-dione
CID 168540444
5-[(2-hydroxy-3,4-dimethylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168537460
3-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-5-methylbenzoic acid
CID 168537836

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromo-2,5-dimethylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[(4-bromo-2,5-dimethylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168536761) is 5-[(4-bromo-2,5-dimethylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[(4-bromo-2,5-dimethylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(4-bromo-2,5-dimethylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is Cc1cc(NC=C2C(=O)OC(C)(C)OC2=O)c(C)cc1Br.
What is the InChIKey of 5-[(4-bromo-2,5-dimethylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is DQLMSGRJYCNVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO4/c1-8-6-12(9(2)5-11(8)16)17-7-10-13(18)20-15(3,4)21-14(10)19/h5-7,17H,1-4H3.
What are the key properties of 5-[(4-bromo-2,5-dimethylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[(4-bromo-2,5-dimethylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 354.20 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromo-2,5-dimethylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168536761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).