3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1,1-dimethylurea

C11H13BrN2O3 — CID 47032746

IUPAC3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1,1-dimethylurea
SMILESCN(C)C(=O)Nc1cc2c(cc1Br)OCCO2
InChIInChI=1S/C11H13BrN2O3/c1-14(2)11(15)13-8-6-10-9(5-7(8)12)16-3-4-17-10/h5-6H,3-4H2,1-2H3,(H,13,15)
InChIKeyIILSTELZJLMCND-UHFFFAOYSA-N
MW301.14 g/mol
LogP2.31
Rot. Bonds1

About 3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1,1-dimethylurea

3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1,1-dimethylurea (PubChem CID 47032746) has the molecular formula C11H13BrN2O3 and a molecular weight of 301.14 g/mol. Its IUPAC name is 3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1,1-dimethylurea.

Molecular Properties

Compound Name3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1,1-dimethylurea
PubChem CID47032746
Molecular FormulaC11H13BrN2O3
Molecular Weight301.14 g/mol
Exact Mass300.01
IUPAC Name3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1,1-dimethylurea
SMILESCN(C)C(=O)Nc1cc2c(cc1Br)OCCO2
InChIInChI=1S/C11H13BrN2O3/c1-14(2)11(15)13-8-6-10-9(5-7(8)12)16-3-4-17-10/h5-6H,3-4H2,1-2H3,(H,13,15)
InChIKeyIILSTELZJLMCND-UHFFFAOYSA-N
XLogP2.31
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.14
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1,1-dimethylurea?
The IUPAC name of 3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1,1-dimethylurea (CID 47032746) is 3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1,1-dimethylurea.
What is the SMILES notation for 3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1,1-dimethylurea?
The canonical SMILES for 3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1,1-dimethylurea is CN(C)C(=O)Nc1cc2c(cc1Br)OCCO2.
What is the InChIKey of 3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1,1-dimethylurea?
The InChIKey is IILSTELZJLMCND-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O3/c1-14(2)11(15)13-8-6-10-9(5-7(8)12)16-3-4-17-10/h5-6H,3-4H2,1-2H3,(H,13,15).
What are the key properties of 3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1,1-dimethylurea?
3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1,1-dimethylurea has a molecular weight of 301.14 g/mol, XLogP of 2.31, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1,1-dimethylurea is sourced from PubChem (CID 47032746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).