[(2R)-7-bromo-5-chloro-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone

C13H14BrClN2O2 — CID 166554681

IUPAC[(2R)-7-bromo-5-chloro-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone
SMILESO=C([C@H]1Cc2cc(Cl)cc(Br)c2O1)N1CCNCC1
InChIInChI=1S/C13H14BrClN2O2/c14-10-7-9(15)5-8-6-11(19-12(8)10)13(18)17-3-1-16-2-4-17/h5,7,11,16H,1-4,6H2/t11-/m1/s1
InChIKeyJBQOEAGSVLUIKS-LLVKDONJSA-N
MW345.62 g/mol
LogP1.84
Rot. Bonds1

About [(2R)-7-bromo-5-chloro-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone

[(2R)-7-bromo-5-chloro-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone (PubChem CID 166554681) has the molecular formula C13H14BrClN2O2 and a molecular weight of 345.62 g/mol. Its IUPAC name is [(2R)-7-bromo-5-chloro-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[(2R)-7-bromo-5-chloro-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone
PubChem CID166554681
Molecular FormulaC13H14BrClN2O2
Molecular Weight345.62 g/mol
Exact Mass343.99
IUPAC Name[(2R)-7-bromo-5-chloro-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone
SMILESO=C([C@H]1Cc2cc(Cl)cc(Br)c2O1)N1CCNCC1
InChIInChI=1S/C13H14BrClN2O2/c14-10-7-9(15)5-8-6-11(19-12(8)10)13(18)17-3-1-16-2-4-17/h5,7,11,16H,1-4,6H2/t11-/m1/s1
InChIKeyJBQOEAGSVLUIKS-LLVKDONJSA-N
XLogP1.84
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.62
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2R)-7-bromo-5-chloro-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone?
The IUPAC name of [(2R)-7-bromo-5-chloro-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone (CID 166554681) is [(2R)-7-bromo-5-chloro-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone.
What is the SMILES notation for [(2R)-7-bromo-5-chloro-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone?
The canonical SMILES for [(2R)-7-bromo-5-chloro-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone is O=C([C@H]1Cc2cc(Cl)cc(Br)c2O1)N1CCNCC1.
What is the InChIKey of [(2R)-7-bromo-5-chloro-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone?
The InChIKey is JBQOEAGSVLUIKS-LLVKDONJSA-N. The full InChI is InChI=1S/C13H14BrClN2O2/c14-10-7-9(15)5-8-6-11(19-12(8)10)13(18)17-3-1-16-2-4-17/h5,7,11,16H,1-4,6H2/t11-/m1/s1.
What are the key properties of [(2R)-7-bromo-5-chloro-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone?
[(2R)-7-bromo-5-chloro-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone has a molecular weight of 345.62 g/mol, XLogP of 1.84, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-7-bromo-5-chloro-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone is sourced from PubChem (CID 166554681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).