(5-bromo-2,3-dihydro-1-benzofuran-2-yl)-(4-methylpiperazin-1-yl)methanone

C14H17BrN2O2 — CID 86722810

IUPAC(5-bromo-2,3-dihydro-1-benzofuran-2-yl)-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)C2Cc3cc(Br)ccc3O2)CC1
InChIInChI=1S/C14H17BrN2O2/c1-16-4-6-17(7-5-16)14(18)13-9-10-8-11(15)2-3-12(10)19-13/h2-3,8,13H,4-7,9H2,1H3
InChIKeyOOKKAQPAHAWJBT-UHFFFAOYSA-N
MW325.21 g/mol
LogP1.53
Rot. Bonds1

About (5-bromo-2,3-dihydro-1-benzofuran-2-yl)-(4-methylpiperazin-1-yl)methanone

(5-bromo-2,3-dihydro-1-benzofuran-2-yl)-(4-methylpiperazin-1-yl)methanone (PubChem CID 86722810) has the molecular formula C14H17BrN2O2 and a molecular weight of 325.21 g/mol. Its IUPAC name is (5-bromo-2,3-dihydro-1-benzofuran-2-yl)-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(5-bromo-2,3-dihydro-1-benzofuran-2-yl)-(4-methylpiperazin-1-yl)methanone
PubChem CID86722810
Molecular FormulaC14H17BrN2O2
Molecular Weight325.21 g/mol
Exact Mass324.05
IUPAC Name(5-bromo-2,3-dihydro-1-benzofuran-2-yl)-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)C2Cc3cc(Br)ccc3O2)CC1
InChIInChI=1S/C14H17BrN2O2/c1-16-4-6-17(7-5-16)14(18)13-9-10-8-11(15)2-3-12(10)19-13/h2-3,8,13H,4-7,9H2,1H3
InChIKeyOOKKAQPAHAWJBT-UHFFFAOYSA-N
XLogP1.53
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.21
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5-bromo-2,3-dihydro-1-benzofuran-2-yl)-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of (5-bromo-2,3-dihydro-1-benzofuran-2-yl)-(4-methylpiperazin-1-yl)methanone (CID 86722810) is (5-bromo-2,3-dihydro-1-benzofuran-2-yl)-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for (5-bromo-2,3-dihydro-1-benzofuran-2-yl)-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for (5-bromo-2,3-dihydro-1-benzofuran-2-yl)-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)C2Cc3cc(Br)ccc3O2)CC1.
What is the InChIKey of (5-bromo-2,3-dihydro-1-benzofuran-2-yl)-(4-methylpiperazin-1-yl)methanone?
The InChIKey is OOKKAQPAHAWJBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O2/c1-16-4-6-17(7-5-16)14(18)13-9-10-8-11(15)2-3-12(10)19-13/h2-3,8,13H,4-7,9H2,1H3.
What are the key properties of (5-bromo-2,3-dihydro-1-benzofuran-2-yl)-(4-methylpiperazin-1-yl)methanone?
(5-bromo-2,3-dihydro-1-benzofuran-2-yl)-(4-methylpiperazin-1-yl)methanone has a molecular weight of 325.21 g/mol, XLogP of 1.53, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2,3-dihydro-1-benzofuran-2-yl)-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 86722810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).