5-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)furan-2-carboxamide

C14H12BrNO4 — CID 27761113

IUPAC5-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)furan-2-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCCO2)c1ccc(Br)o1
InChIInChI=1S/C14H12BrNO4/c15-13-4-3-11(20-13)14(17)16-8-9-1-2-10-12(7-9)19-6-5-18-10/h1-4,7H,5-6,8H2,(H,16,17)
InChIKeyKXECJNKOZORAGL-UHFFFAOYSA-N
MW338.16 g/mol
LogP2.74
Rot. Bonds3

About 5-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)furan-2-carboxamide

5-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)furan-2-carboxamide (PubChem CID 27761113) has the molecular formula C14H12BrNO4 and a molecular weight of 338.16 g/mol. Its IUPAC name is 5-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)furan-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)furan-2-carboxamide
PubChem CID27761113
Molecular FormulaC14H12BrNO4
Molecular Weight338.16 g/mol
Exact Mass336.99
IUPAC Name5-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)furan-2-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCCO2)c1ccc(Br)o1
InChIInChI=1S/C14H12BrNO4/c15-13-4-3-11(20-13)14(17)16-8-9-1-2-10-12(7-9)19-6-5-18-10/h1-4,7H,5-6,8H2,(H,16,17)
InChIKeyKXECJNKOZORAGL-UHFFFAOYSA-N
XLogP2.74
TPSA60.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.16
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)furan-2-carboxamide
CID 110795017
5-amino-N-(1,3-benzodioxol-5-ylmethyl)furan-2-carboxamide
CID 82344120
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-hydroxypyridine-3-carboxamide
CID 63859223
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-oxopropanamide
CID 115175589
3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-oxopropanoic acid
CID 62232279
3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylurea
CID 66502369
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-ethylbutanamide
CID 47097422
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2,3,4,5-tetrafluorobenzamide
CID 112794847
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 27761306
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,5-bis(trifluoromethyl)benzamide
CID 31136944
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(2-hydroxyethyl)urea
CID 71894166
5-bromo-N-[(1-methylpyrazol-4-yl)methyl]furan-2-carboxamide
CID 39891817

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)furan-2-carboxamide?
The IUPAC name of 5-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)furan-2-carboxamide (CID 27761113) is 5-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)furan-2-carboxamide.
What is the SMILES notation for 5-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)furan-2-carboxamide?
The canonical SMILES for 5-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)furan-2-carboxamide is O=C(NCc1ccc2c(c1)OCCO2)c1ccc(Br)o1.
What is the InChIKey of 5-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)furan-2-carboxamide?
The InChIKey is KXECJNKOZORAGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO4/c15-13-4-3-11(20-13)14(17)16-8-9-1-2-10-12(7-9)19-6-5-18-10/h1-4,7H,5-6,8H2,(H,16,17).
What are the key properties of 5-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)furan-2-carboxamide?
5-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)furan-2-carboxamide has a molecular weight of 338.16 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)furan-2-carboxamide is sourced from PubChem (CID 27761113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).