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

C17H18BrNO6 — CID 168538228

IUPACethyl 3-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-5-methylbenzoate
SMILESCCOC(=O)c1cc(C)c(NC=C2C(=O)OC(C)(C)OC2=O)c(Br)c1
InChIInChI=1S/C17H18BrNO6/c1-5-23-14(20)10-6-9(2)13(12(18)7-10)19-8-11-15(21)24-17(3,4)25-16(11)22/h6-8,19H,5H2,1-4H3
InChIKeyXWAIDEKENYDCGW-UHFFFAOYSA-N
MW412.24 g/mol
LogP3.07
Rot. Bonds4

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

ethyl 3-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-5-methylbenzoate (PubChem CID 168538228) has the molecular formula C17H18BrNO6 and a molecular weight of 412.24 g/mol. Its IUPAC name is ethyl 3-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-5-methylbenzoate.

Molecular Properties

Compound Nameethyl 3-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-5-methylbenzoate
PubChem CID168538228
Molecular FormulaC17H18BrNO6
Molecular Weight412.24 g/mol
Exact Mass411.03
IUPAC Nameethyl 3-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-5-methylbenzoate
SMILESCCOC(=O)c1cc(C)c(NC=C2C(=O)OC(C)(C)OC2=O)c(Br)c1
InChIInChI=1S/C17H18BrNO6/c1-5-23-14(20)10-6-9(2)13(12(18)7-10)19-8-11-15(21)24-17(3,4)25-16(11)22/h6-8,19H,5H2,1-4H3
InChIKeyXWAIDEKENYDCGW-UHFFFAOYSA-N
XLogP3.07
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.24
LogP ≤ 53.07
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 3-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-5-methylbenzoate with MolForge

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Launch Full Analysis

Related Compounds

3-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-5-methylbenzoic acid
CID 168537836
ethyl 5-bromo-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate
CID 166118947
ethyl N-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]carbamate
CID 168537145
ethyl 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methoxybenzoate
CID 58880262
butyl 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate
CID 23303316
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
ethyl 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4141944
3-bromo-5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoic acid
CID 168536720
methyl 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3,5-dinitrobenzoate
CID 168540750
5-[(4-bromo-2,5-dimethylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168536761
5-[(3,5-dimethylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 17138409

Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-5-methylbenzoate?
The IUPAC name of ethyl 3-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-5-methylbenzoate (CID 168538228) is ethyl 3-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-5-methylbenzoate.
What is the SMILES notation for ethyl 3-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-5-methylbenzoate?
The canonical SMILES for ethyl 3-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-5-methylbenzoate is CCOC(=O)c1cc(C)c(NC=C2C(=O)OC(C)(C)OC2=O)c(Br)c1.
What is the InChIKey of ethyl 3-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-5-methylbenzoate?
The InChIKey is XWAIDEKENYDCGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO6/c1-5-23-14(20)10-6-9(2)13(12(18)7-10)19-8-11-15(21)24-17(3,4)25-16(11)22/h6-8,19H,5H2,1-4H3.
What are the key properties of ethyl 3-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-5-methylbenzoate?
ethyl 3-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-5-methylbenzoate has a molecular weight of 412.24 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-5-methylbenzoate is sourced from PubChem (CID 168538228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).