N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide

C13H12BrNO5 — CID 18081378

IUPACN-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide
SMILESO=C(Nc1cc2c(cc1Br)OCCO2)C1=COCCO1
InChIInChI=1S/C13H12BrNO5/c14-8-5-10-11(19-4-3-18-10)6-9(8)15-13(16)12-7-17-1-2-20-12/h5-7H,1-4H2,(H,15,16)
InChIKeyITRAURJRWPZNSO-UHFFFAOYSA-N
MW342.15 g/mol
LogP2.05
Rot. Bonds2

About N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide

N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide (PubChem CID 18081378) has the molecular formula C13H12BrNO5 and a molecular weight of 342.15 g/mol. Its IUPAC name is N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide.

Molecular Properties

Compound NameN-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide
PubChem CID18081378
Molecular FormulaC13H12BrNO5
Molecular Weight342.15 g/mol
Exact Mass340.99
IUPAC NameN-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide
SMILESO=C(Nc1cc2c(cc1Br)OCCO2)C1=COCCO1
InChIInChI=1S/C13H12BrNO5/c14-8-5-10-11(19-4-3-18-10)6-9(8)15-13(16)12-7-17-1-2-20-12/h5-7H,1-4H2,(H,15,16)
InChIKeyITRAURJRWPZNSO-UHFFFAOYSA-N
XLogP2.05
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.15
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide?
The IUPAC name of N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide (CID 18081378) is N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide.
What is the SMILES notation for N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide?
The canonical SMILES for N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide is O=C(Nc1cc2c(cc1Br)OCCO2)C1=COCCO1.
What is the InChIKey of N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide?
The InChIKey is ITRAURJRWPZNSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO5/c14-8-5-10-11(19-4-3-18-10)6-9(8)15-13(16)12-7-17-1-2-20-12/h5-7H,1-4H2,(H,15,16).
What are the key properties of N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide?
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide has a molecular weight of 342.15 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide is sourced from PubChem (CID 18081378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).