ethyl 5-bromo-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate

C16H16BrNO6 — CID 166118947

IUPACethyl 5-bromo-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate
SMILESCCOC(=O)c1cc(Br)ccc1NC=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C16H16BrNO6/c1-4-22-13(19)10-7-9(17)5-6-12(10)18-8-11-14(20)23-16(2,3)24-15(11)21/h5-8,18H,4H2,1-3H3
InChIKeyZURICHLMBMIWHA-UHFFFAOYSA-N
MW398.21 g/mol
LogP2.76
Rot. Bonds4

About ethyl 5-bromo-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate

ethyl 5-bromo-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate (PubChem CID 166118947) has the molecular formula C16H16BrNO6 and a molecular weight of 398.21 g/mol. Its IUPAC name is ethyl 5-bromo-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate.

Molecular Properties

Compound Nameethyl 5-bromo-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate
PubChem CID166118947
Molecular FormulaC16H16BrNO6
Molecular Weight398.21 g/mol
Exact Mass397.02
IUPAC Nameethyl 5-bromo-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate
SMILESCCOC(=O)c1cc(Br)ccc1NC=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C16H16BrNO6/c1-4-22-13(19)10-7-9(17)5-6-12(10)18-8-11-14(20)23-16(2,3)24-15(11)21/h5-8,18H,4H2,1-3H3
InChIKeyZURICHLMBMIWHA-UHFFFAOYSA-N
XLogP2.76
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.21
LogP ≤ 52.76
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'}

Analyze ethyl 5-bromo-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-5-methylbenzoate
CID 168538228
methyl 5-bromo-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methylbenzoate
CID 168540546
methyl 3-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate
CID 118323992
methyl 5-bromo-3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-fluorobenzoate
CID 168538645
ethyl N-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]carbamate
CID 168537145
ethyl 2-[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]-1,3-oxazole-4-carboxylate
CID 168539099
(4-methylphenyl) 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate
CID 168537076
2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-(2-methoxyethyl)benzamide
CID 17150424
ethyl 5-bromo-2-[(2,2,2-trifluoroacetyl)amino]benzoate
CID 10065821
1,1-diethoxyethane;2,2-dimethyl-1,3-dioxane-4,6-dione;ethyl 3-aminobenzoate;ethyl 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate
CID 161082697
2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-5-(trifluoromethoxy)benzoic acid
CID 168536856
5-[(2-benzoylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168540797

Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate?
The IUPAC name of ethyl 5-bromo-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate (CID 166118947) is ethyl 5-bromo-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate.
What is the SMILES notation for ethyl 5-bromo-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate?
The canonical SMILES for ethyl 5-bromo-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate is CCOC(=O)c1cc(Br)ccc1NC=C1C(=O)OC(C)(C)OC1=O.
What is the InChIKey of ethyl 5-bromo-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate?
The InChIKey is ZURICHLMBMIWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO6/c1-4-22-13(19)10-7-9(17)5-6-12(10)18-8-11-14(20)23-16(2,3)24-15(11)21/h5-8,18H,4H2,1-3H3.
What are the key properties of ethyl 5-bromo-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate?
ethyl 5-bromo-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate has a molecular weight of 398.21 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate is sourced from PubChem (CID 166118947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).