diethyl 5-[(2-bromoacetyl)amino]benzene-1,3-dicarboxylate

C14H16BrNO5 — CID 60651216

IUPACdiethyl 5-[(2-bromoacetyl)amino]benzene-1,3-dicarboxylate
SMILESCCOC(=O)c1cc(NC(=O)CBr)cc(C(=O)OCC)c1
InChIInChI=1S/C14H16BrNO5/c1-3-20-13(18)9-5-10(14(19)21-4-2)7-11(6-9)16-12(17)8-15/h5-7H,3-4,8H2,1-2H3,(H,16,17)
InChIKeyNPBIYQYKJBZOIU-UHFFFAOYSA-N
MW358.19 g/mol
LogP2.37
Rot. Bonds6

About diethyl 5-[(2-bromoacetyl)amino]benzene-1,3-dicarboxylate

diethyl 5-[(2-bromoacetyl)amino]benzene-1,3-dicarboxylate (PubChem CID 60651216) has the molecular formula C14H16BrNO5 and a molecular weight of 358.19 g/mol. Its IUPAC name is diethyl 5-[(2-bromoacetyl)amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[(2-bromoacetyl)amino]benzene-1,3-dicarboxylate
PubChem CID60651216
Molecular FormulaC14H16BrNO5
Molecular Weight358.19 g/mol
Exact Mass357.02
IUPAC Namediethyl 5-[(2-bromoacetyl)amino]benzene-1,3-dicarboxylate
SMILESCCOC(=O)c1cc(NC(=O)CBr)cc(C(=O)OCC)c1
InChIInChI=1S/C14H16BrNO5/c1-3-20-13(18)9-5-10(14(19)21-4-2)7-11(6-9)16-12(17)8-15/h5-7H,3-4,8H2,1-2H3,(H,16,17)
InChIKeyNPBIYQYKJBZOIU-UHFFFAOYSA-N
XLogP2.37
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.19
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

diethyl 5-(methylamino)benzene-1,3-dicarboxylate
CID 101449112
methyl 3-[(2-bromoacetyl)amino]-5-(carbamoylcarbamoyl)benzoate
CID 24879044
diethyl 5-[(3,5-difluorobenzoyl)amino]benzene-1,3-dicarboxylate
CID 26206675
diethyl 5-[[2-(2,5-dimethylfuran-3-carbonyl)oxyacetyl]amino]benzene-1,3-dicarboxylate
CID 2584527
diethyl 5-[[2-(2,4,5-trimethoxybenzoyl)oxyacetyl]amino]benzene-1,3-dicarboxylate
CID 3572922
ethyl 3,5-bis[(2-phenoxyacetyl)amino]benzoate
CID 15008323
ethyl 3-(3-oxobutanoylamino)benzoate
CID 18072873
3-(bromomethyl)-5-ethoxycarbonylbenzoic acid
CID 69129934
[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 3,5-dimethylbenzoate
CID 7749602
ethyl 4-[(3,5-dimethylphenyl)carbamoylamino]benzoate
CID 46859841
ethyl 3-(4-chlorobutanoylamino)-5-ethylsulfanylbenzoate
CID 69357752
diethyl 5-(ethylperoxymethyl)benzene-1,3-dicarboxylate
CID 59899867

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[(2-bromoacetyl)amino]benzene-1,3-dicarboxylate?
The IUPAC name of diethyl 5-[(2-bromoacetyl)amino]benzene-1,3-dicarboxylate (CID 60651216) is diethyl 5-[(2-bromoacetyl)amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for diethyl 5-[(2-bromoacetyl)amino]benzene-1,3-dicarboxylate?
The canonical SMILES for diethyl 5-[(2-bromoacetyl)amino]benzene-1,3-dicarboxylate is CCOC(=O)c1cc(NC(=O)CBr)cc(C(=O)OCC)c1.
What is the InChIKey of diethyl 5-[(2-bromoacetyl)amino]benzene-1,3-dicarboxylate?
The InChIKey is NPBIYQYKJBZOIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO5/c1-3-20-13(18)9-5-10(14(19)21-4-2)7-11(6-9)16-12(17)8-15/h5-7H,3-4,8H2,1-2H3,(H,16,17).
What are the key properties of diethyl 5-[(2-bromoacetyl)amino]benzene-1,3-dicarboxylate?
diethyl 5-[(2-bromoacetyl)amino]benzene-1,3-dicarboxylate has a molecular weight of 358.19 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[(2-bromoacetyl)amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 60651216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).