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

C15H14BrNO6 — CID 118323992

IUPACmethyl 3-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate
SMILESCOC(=O)c1ccc(NC=C2C(=O)OC(C)(C)OC2=O)c(Br)c1
InChIInChI=1S/C15H14BrNO6/c1-15(2)22-13(19)9(14(20)23-15)7-17-11-5-4-8(6-10(11)16)12(18)21-3/h4-7,17H,1-3H3
InChIKeyNTXFKFZSACTABX-UHFFFAOYSA-N
MW384.18 g/mol
LogP2.37
Rot. Bonds3

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

methyl 3-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate (PubChem CID 118323992) has the molecular formula C15H14BrNO6 and a molecular weight of 384.18 g/mol. Its IUPAC name is methyl 3-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate
PubChem CID118323992
Molecular FormulaC15H14BrNO6
Molecular Weight384.18 g/mol
Exact Mass383.00
IUPAC Namemethyl 3-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate
SMILESCOC(=O)c1ccc(NC=C2C(=O)OC(C)(C)OC2=O)c(Br)c1
InChIInChI=1S/C15H14BrNO6/c1-15(2)22-13(19)9(14(20)23-15)7-17-11-5-4-8(6-10(11)16)12(18)21-3/h4-7,17H,1-3H3
InChIKeyNTXFKFZSACTABX-UHFFFAOYSA-N
XLogP2.37
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.18
LogP ≤ 52.37
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 methyl 3-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate with MolForge

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Related Compounds

methyl 5-bromo-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methylbenzoate
CID 168540546
methyl 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-hydroxy-5-methoxybenzoate
CID 168539200
methyl 5-bromo-3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-fluorobenzoate
CID 168538645
methyl 2-chloro-3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-6-fluorobenzoate
CID 168540661
ethyl 5-bromo-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate
CID 166118947
3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methylbenzamide
CID 168540819
methyl 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3,5-dinitrobenzoate
CID 168540750
2,2-dimethyl-5-[(2,3,4-trifluoroanilino)methylidene]-1,3-dioxane-4,6-dione
CID 168511579
5-[(4-bromo-2,5-dimethylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168536761
5-[(2-bromo-4-fluoro-5-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168540769
5-[(3-bromo-5-chloro-2-hydroxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168539977
5-[(2-benzoylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168540797

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate?
The IUPAC name of methyl 3-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate (CID 118323992) is methyl 3-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate.
What is the SMILES notation for methyl 3-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate?
The canonical SMILES for methyl 3-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate is COC(=O)c1ccc(NC=C2C(=O)OC(C)(C)OC2=O)c(Br)c1.
What is the InChIKey of methyl 3-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate?
The InChIKey is NTXFKFZSACTABX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO6/c1-15(2)22-13(19)9(14(20)23-15)7-17-11-5-4-8(6-10(11)16)12(18)21-3/h4-7,17H,1-3H3.
What are the key properties of methyl 3-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate?
methyl 3-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate has a molecular weight of 384.18 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate is sourced from PubChem (CID 118323992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).