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

C14H13BrClNO4 — CID 168536631

IUPAC5-[(4-bromo-5-chloro-2-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCc1cc(Br)c(Cl)cc1NC=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C14H13BrClNO4/c1-7-4-9(15)10(16)5-11(7)17-6-8-12(18)20-14(2,3)21-13(8)19/h4-6,17H,1-3H3
InChIKeyGYPGLPUBIZSZNF-UHFFFAOYSA-N
MW374.62 g/mol
LogP3.54
Rot. Bonds2

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

5-[(4-bromo-5-chloro-2-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168536631) has the molecular formula C14H13BrClNO4 and a molecular weight of 374.62 g/mol. Its IUPAC name is 5-[(4-bromo-5-chloro-2-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(4-bromo-5-chloro-2-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168536631
Molecular FormulaC14H13BrClNO4
Molecular Weight374.62 g/mol
Exact Mass372.97
IUPAC Name5-[(4-bromo-5-chloro-2-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCc1cc(Br)c(Cl)cc1NC=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C14H13BrClNO4/c1-7-4-9(15)10(16)5-11(7)17-6-8-12(18)20-14(2,3)21-13(8)19/h4-6,17H,1-3H3
InChIKeyGYPGLPUBIZSZNF-UHFFFAOYSA-N
XLogP3.54
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.62
LogP ≤ 53.54
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-2,5-dimethylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168536761
5-[(2,4-dichloro-5-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168540834
5-[(5-chloro-2-fluoro-4-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168540424
5-[(2-bromo-4-fluoro-5-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168540769
5-[(2-bromo-4-chloro-5-methoxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168538131
5-[(2-chloro-3-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168540827
5-[(3-bromo-5-chloro-2-hydroxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168539977
5-[(4-chloro-3,5-dimethylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168540037
methyl 5-bromo-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methylbenzoate
CID 168540546
2,2-dimethyl-5-[(3,4,5-trichloroanilino)methylidene]-1,3-dioxane-4,6-dione
CID 168536672
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

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromo-5-chloro-2-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[(4-bromo-5-chloro-2-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168536631) is 5-[(4-bromo-5-chloro-2-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[(4-bromo-5-chloro-2-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(4-bromo-5-chloro-2-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is Cc1cc(Br)c(Cl)cc1NC=C1C(=O)OC(C)(C)OC1=O.
What is the InChIKey of 5-[(4-bromo-5-chloro-2-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is GYPGLPUBIZSZNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrClNO4/c1-7-4-9(15)10(16)5-11(7)17-6-8-12(18)20-14(2,3)21-13(8)19/h4-6,17H,1-3H3.
What are the key properties of 5-[(4-bromo-5-chloro-2-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[(4-bromo-5-chloro-2-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 374.62 g/mol, XLogP of 3.54, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromo-5-chloro-2-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168536631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).