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

C14H13BrClNO5 — CID 168538131

IUPAC5-[(2-bromo-4-chloro-5-methoxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCOc1cc(NC=C2C(=O)OC(C)(C)OC2=O)c(Br)cc1Cl
InChIInChI=1S/C14H13BrClNO5/c1-14(2)21-12(18)7(13(19)22-14)6-17-10-5-11(20-3)9(16)4-8(10)15/h4-6,17H,1-3H3
InChIKeyNCKBRABBNYPLIM-UHFFFAOYSA-N
MW390.62 g/mol
LogP3.24
Rot. Bonds3

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

5-[(2-bromo-4-chloro-5-methoxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168538131) has the molecular formula C14H13BrClNO5 and a molecular weight of 390.62 g/mol. Its IUPAC name is 5-[(2-bromo-4-chloro-5-methoxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(2-bromo-4-chloro-5-methoxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168538131
Molecular FormulaC14H13BrClNO5
Molecular Weight390.62 g/mol
Exact Mass388.97
IUPAC Name5-[(2-bromo-4-chloro-5-methoxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCOc1cc(NC=C2C(=O)OC(C)(C)OC2=O)c(Br)cc1Cl
InChIInChI=1S/C14H13BrClNO5/c1-14(2)21-12(18)7(13(19)22-14)6-17-10-5-11(20-3)9(16)4-8(10)15/h4-6,17H,1-3H3
InChIKeyNCKBRABBNYPLIM-UHFFFAOYSA-N
XLogP3.24
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.62
LogP ≤ 53.24
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'}

Analyze 5-[(2-bromo-4-chloro-5-methoxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione with MolForge

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Related Compounds

N-(2-bromo-4-chloro-5-methoxyphenyl)formamide
CID 168654011
methyl 3-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate
CID 118323992
5-[(3-bromo-5-chloro-2-hydroxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168539977
5-[(4-bromo-3-methoxy-5-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 178121405
5-[(4-bromo-2,5-dimethylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168536761
methyl 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-hydroxy-5-methoxybenzoate
CID 168539200
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
[2,4-dichloro-5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]boronic acid
CID 168538894
5-[(3-chloro-2-ethoxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168537516
4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2,5-dimethoxy-N-phenylbenzenesulfonamide
CID 168540878
5-[(5-chloro-2-phenoxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168540884

Frequently Asked Questions

What is the IUPAC name of 5-[(2-bromo-4-chloro-5-methoxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[(2-bromo-4-chloro-5-methoxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168538131) is 5-[(2-bromo-4-chloro-5-methoxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[(2-bromo-4-chloro-5-methoxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(2-bromo-4-chloro-5-methoxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is COc1cc(NC=C2C(=O)OC(C)(C)OC2=O)c(Br)cc1Cl.
What is the InChIKey of 5-[(2-bromo-4-chloro-5-methoxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is NCKBRABBNYPLIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrClNO5/c1-14(2)21-12(18)7(13(19)22-14)6-17-10-5-11(20-3)9(16)4-8(10)15/h4-6,17H,1-3H3.
What are the key properties of 5-[(2-bromo-4-chloro-5-methoxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[(2-bromo-4-chloro-5-methoxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 390.62 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-bromo-4-chloro-5-methoxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168538131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).