[2-[5-(2-bromo-1-methoxyethyl)-1,3-benzodioxol-4-yl]-2-hydroxyethyl] N-methylcarbamate

C14H18BrNO6 — CID 134208249

IUPAC[2-[5-(2-bromo-1-methoxyethyl)-1,3-benzodioxol-4-yl]-2-hydroxyethyl] N-methylcarbamate
SMILESCNC(=O)OCC(O)c1c(C(CBr)OC)ccc2c1OCO2
InChIInChI=1S/C14H18BrNO6/c1-16-14(18)20-6-9(17)12-8(11(5-15)19-2)3-4-10-13(12)22-7-21-10/h3-4,9,11,17H,5-7H2,1-2H3,(H,16,18)
InChIKeyUHQQFCPAVVHVIU-UHFFFAOYSA-N
MW376.20 g/mol
LogP1.89
Rot. Bonds6

About [2-[5-(2-bromo-1-methoxyethyl)-1,3-benzodioxol-4-yl]-2-hydroxyethyl] N-methylcarbamate

[2-[5-(2-bromo-1-methoxyethyl)-1,3-benzodioxol-4-yl]-2-hydroxyethyl] N-methylcarbamate (PubChem CID 134208249) has the molecular formula C14H18BrNO6 and a molecular weight of 376.20 g/mol. Its IUPAC name is [2-[5-(2-bromo-1-methoxyethyl)-1,3-benzodioxol-4-yl]-2-hydroxyethyl] N-methylcarbamate.

Molecular Properties

Compound Name[2-[5-(2-bromo-1-methoxyethyl)-1,3-benzodioxol-4-yl]-2-hydroxyethyl] N-methylcarbamate
PubChem CID134208249
Molecular FormulaC14H18BrNO6
Molecular Weight376.20 g/mol
Exact Mass375.03
IUPAC Name[2-[5-(2-bromo-1-methoxyethyl)-1,3-benzodioxol-4-yl]-2-hydroxyethyl] N-methylcarbamate
SMILESCNC(=O)OCC(O)c1c(C(CBr)OC)ccc2c1OCO2
InChIInChI=1S/C14H18BrNO6/c1-16-14(18)20-6-9(17)12-8(11(5-15)19-2)3-4-10-13(12)22-7-21-10/h3-4,9,11,17H,5-7H2,1-2H3,(H,16,18)
InChIKeyUHQQFCPAVVHVIU-UHFFFAOYSA-N
XLogP1.89
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.20
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[5-(2-bromo-1-methoxyethyl)-1,3-benzodioxol-4-yl]-2-hydroxyethyl] N-methylcarbamate?
The IUPAC name of [2-[5-(2-bromo-1-methoxyethyl)-1,3-benzodioxol-4-yl]-2-hydroxyethyl] N-methylcarbamate (CID 134208249) is [2-[5-(2-bromo-1-methoxyethyl)-1,3-benzodioxol-4-yl]-2-hydroxyethyl] N-methylcarbamate.
What is the SMILES notation for [2-[5-(2-bromo-1-methoxyethyl)-1,3-benzodioxol-4-yl]-2-hydroxyethyl] N-methylcarbamate?
The canonical SMILES for [2-[5-(2-bromo-1-methoxyethyl)-1,3-benzodioxol-4-yl]-2-hydroxyethyl] N-methylcarbamate is CNC(=O)OCC(O)c1c(C(CBr)OC)ccc2c1OCO2.
What is the InChIKey of [2-[5-(2-bromo-1-methoxyethyl)-1,3-benzodioxol-4-yl]-2-hydroxyethyl] N-methylcarbamate?
The InChIKey is UHQQFCPAVVHVIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO6/c1-16-14(18)20-6-9(17)12-8(11(5-15)19-2)3-4-10-13(12)22-7-21-10/h3-4,9,11,17H,5-7H2,1-2H3,(H,16,18).
What are the key properties of [2-[5-(2-bromo-1-methoxyethyl)-1,3-benzodioxol-4-yl]-2-hydroxyethyl] N-methylcarbamate?
[2-[5-(2-bromo-1-methoxyethyl)-1,3-benzodioxol-4-yl]-2-hydroxyethyl] N-methylcarbamate has a molecular weight of 376.20 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-(2-bromo-1-methoxyethyl)-1,3-benzodioxol-4-yl]-2-hydroxyethyl] N-methylcarbamate is sourced from PubChem (CID 134208249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).