[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 5-bromofuran-2-carboxylate

C16H13BrN2O7 — CID 2573926

IUPAC[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 5-bromofuran-2-carboxylate
SMILESO=C(COC(=O)c1ccc(Br)o1)NC(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C16H13BrN2O7/c17-13-4-3-11(26-13)15(21)25-8-14(20)19-16(22)18-9-1-2-10-12(7-9)24-6-5-23-10/h1-4,7H,5-6,8H2,(H2,18,19,20,22)
InChIKeySEHXLYJBHYIUGY-UHFFFAOYSA-N
MW425.19 g/mol
LogP2.32
Rot. Bonds4

About [2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 5-bromofuran-2-carboxylate

[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 5-bromofuran-2-carboxylate (PubChem CID 2573926) has the molecular formula C16H13BrN2O7 and a molecular weight of 425.19 g/mol. Its IUPAC name is [2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 5-bromofuran-2-carboxylate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 5-bromofuran-2-carboxylate
PubChem CID2573926
Molecular FormulaC16H13BrN2O7
Molecular Weight425.19 g/mol
Exact Mass423.99
IUPAC Name[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 5-bromofuran-2-carboxylate
SMILESO=C(COC(=O)c1ccc(Br)o1)NC(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C16H13BrN2O7/c17-13-4-3-11(26-13)15(21)25-8-14(20)19-16(22)18-9-1-2-10-12(7-9)24-6-5-23-10/h1-4,7H,5-6,8H2,(H2,18,19,20,22)
InChIKeySEHXLYJBHYIUGY-UHFFFAOYSA-N
XLogP2.32
TPSA116.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.19
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 5-bromofuran-2-carboxylate with MolForge

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Related Compounds

[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 5-sulfamoylfuran-2-carboxylate
CID 55643754
[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 2584668
[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2,4-dihydroxybenzoate
CID 2536566
[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 4-cyanobenzoate
CID 2592469
[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 3-iodobenzoate
CID 2555712
[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 2522079
[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 2099248
[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
CID 16527713
[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate
CID 16501196
[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 3-(diethylsulfamoyl)benzoate
CID 4857585
[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2-(3,4-dimethylbenzoyl)benzoate
CID 30196257
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(2,4,5-trichlorophenoxy)acetamide
CID 2571071

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 5-bromofuran-2-carboxylate?
The IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 5-bromofuran-2-carboxylate (CID 2573926) is [2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 5-bromofuran-2-carboxylate.
What is the SMILES notation for [2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 5-bromofuran-2-carboxylate?
The canonical SMILES for [2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 5-bromofuran-2-carboxylate is O=C(COC(=O)c1ccc(Br)o1)NC(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of [2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 5-bromofuran-2-carboxylate?
The InChIKey is SEHXLYJBHYIUGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O7/c17-13-4-3-11(26-13)15(21)25-8-14(20)19-16(22)18-9-1-2-10-12(7-9)24-6-5-23-10/h1-4,7H,5-6,8H2,(H2,18,19,20,22).
What are the key properties of [2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 5-bromofuran-2-carboxylate?
[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 5-bromofuran-2-carboxylate has a molecular weight of 425.19 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 5-bromofuran-2-carboxylate is sourced from PubChem (CID 2573926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).