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

C15H13BrFNO6 — CID 168538645

IUPACmethyl 5-bromo-3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-fluorobenzoate
SMILESCOC(=O)c1cc(Br)cc(NC=C2C(=O)OC(C)(C)OC2=O)c1F
InChIInChI=1S/C15H13BrFNO6/c1-15(2)23-13(20)9(14(21)24-15)6-18-10-5-7(16)4-8(11(10)17)12(19)22-3/h4-6,18H,1-3H3
InChIKeyLKPMHEQKFTYQJJ-UHFFFAOYSA-N
MW402.17 g/mol
LogP2.51
Rot. Bonds3

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

methyl 5-bromo-3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-fluorobenzoate (PubChem CID 168538645) has the molecular formula C15H13BrFNO6 and a molecular weight of 402.17 g/mol. Its IUPAC name is methyl 5-bromo-3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 5-bromo-3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-fluorobenzoate
PubChem CID168538645
Molecular FormulaC15H13BrFNO6
Molecular Weight402.17 g/mol
Exact Mass400.99
IUPAC Namemethyl 5-bromo-3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-fluorobenzoate
SMILESCOC(=O)c1cc(Br)cc(NC=C2C(=O)OC(C)(C)OC2=O)c1F
InChIInChI=1S/C15H13BrFNO6/c1-15(2)23-13(20)9(14(21)24-15)6-18-10-5-7(16)4-8(11(10)17)12(19)22-3/h4-6,18H,1-3H3
InChIKeyLKPMHEQKFTYQJJ-UHFFFAOYSA-N
XLogP2.51
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.17
LogP ≤ 52.51
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 5-bromo-3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-fluorobenzoate 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-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate
CID 118323992
methyl 2-chloro-3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-6-fluorobenzoate
CID 168540661
2,2-dimethyl-5-[(2,3,4-trifluoroanilino)methylidene]-1,3-dioxane-4,6-dione
CID 168511579
methyl 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3-iodobenzoate
CID 168540855
5-[[(2-bromo-3-fluoro-4-pyridinyl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 171752529
methyl 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-hydroxy-5-methoxybenzoate
CID 168539200
methyl 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3,4,5-trimethoxybenzoate
CID 168539630
5-[(2,3-difluoro-4-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168540307
5-[(2,3-difluoroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168541140
5-[[(1-acetyl-5-bromo-2,3-dihydroindol-7-yl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168537627
methyl 5-bromo-2-fluoro-3-phenylbenzoate
CID 164891347

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-fluorobenzoate?
The IUPAC name of methyl 5-bromo-3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-fluorobenzoate (CID 168538645) is methyl 5-bromo-3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-fluorobenzoate.
What is the SMILES notation for methyl 5-bromo-3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-fluorobenzoate?
The canonical SMILES for methyl 5-bromo-3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-fluorobenzoate is COC(=O)c1cc(Br)cc(NC=C2C(=O)OC(C)(C)OC2=O)c1F.
What is the InChIKey of methyl 5-bromo-3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-fluorobenzoate?
The InChIKey is LKPMHEQKFTYQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrFNO6/c1-15(2)23-13(20)9(14(21)24-15)6-18-10-5-7(16)4-8(11(10)17)12(19)22-3/h4-6,18H,1-3H3.
What are the key properties of methyl 5-bromo-3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-fluorobenzoate?
methyl 5-bromo-3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-fluorobenzoate has a molecular weight of 402.17 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-fluorobenzoate is sourced from PubChem (CID 168538645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).