methyl N-[2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2-oxoethyl]carbamate

C12H13BrN2O5 — CID 47301201

IUPACmethyl N-[2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2-oxoethyl]carbamate
SMILESCOC(=O)NCC(=O)Nc1cc2c(cc1Br)OCCO2
InChIInChI=1S/C12H13BrN2O5/c1-18-12(17)14-6-11(16)15-8-5-10-9(4-7(8)13)19-2-3-20-10/h4-5H,2-3,6H2,1H3,(H,14,17)(H,15,16)
InChIKeyAJYDCTZSZWAKSI-UHFFFAOYSA-N
MW345.15 g/mol
LogP1.51
Rot. Bonds3

About methyl N-[2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2-oxoethyl]carbamate

methyl N-[2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2-oxoethyl]carbamate (PubChem CID 47301201) has the molecular formula C12H13BrN2O5 and a molecular weight of 345.15 g/mol. Its IUPAC name is methyl N-[2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2-oxoethyl]carbamate
PubChem CID47301201
Molecular FormulaC12H13BrN2O5
Molecular Weight345.15 g/mol
Exact Mass344.00
IUPAC Namemethyl N-[2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2-oxoethyl]carbamate
SMILESCOC(=O)NCC(=O)Nc1cc2c(cc1Br)OCCO2
InChIInChI=1S/C12H13BrN2O5/c1-18-12(17)14-6-11(16)15-8-5-10-9(4-7(8)13)19-2-3-20-10/h4-5H,2-3,6H2,1H3,(H,14,17)(H,15,16)
InChIKeyAJYDCTZSZWAKSI-UHFFFAOYSA-N
XLogP1.51
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.15
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2-oxoethyl]carbamate?
The IUPAC name of methyl N-[2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2-oxoethyl]carbamate (CID 47301201) is methyl N-[2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2-oxoethyl]carbamate.
What is the SMILES notation for methyl N-[2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2-oxoethyl]carbamate?
The canonical SMILES for methyl N-[2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2-oxoethyl]carbamate is COC(=O)NCC(=O)Nc1cc2c(cc1Br)OCCO2.
What is the InChIKey of methyl N-[2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2-oxoethyl]carbamate?
The InChIKey is AJYDCTZSZWAKSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O5/c1-18-12(17)14-6-11(16)15-8-5-10-9(4-7(8)13)19-2-3-20-10/h4-5H,2-3,6H2,1H3,(H,14,17)(H,15,16).
What are the key properties of methyl N-[2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2-oxoethyl]carbamate?
methyl N-[2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2-oxoethyl]carbamate has a molecular weight of 345.15 g/mol, XLogP of 1.51, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 47301201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).