(5-bromo-3-methyl-1-benzofuran-2-yl)-pyrrolidin-1-ylmethanone

C14H14BrNO2 — CID 18108555

IUPAC(5-bromo-3-methyl-1-benzofuran-2-yl)-pyrrolidin-1-ylmethanone
SMILESCc1c(C(=O)N2CCCC2)oc2ccc(Br)cc12
InChIInChI=1S/C14H14BrNO2/c1-9-11-8-10(15)4-5-12(11)18-13(9)14(17)16-6-2-3-7-16/h4-5,8H,2-3,6-7H2,1H3
InChIKeyMZQKXQINKSMDCZ-UHFFFAOYSA-N
MW308.17 g/mol
LogP3.74
Rot. Bonds1

About (5-bromo-3-methyl-1-benzofuran-2-yl)-pyrrolidin-1-ylmethanone

(5-bromo-3-methyl-1-benzofuran-2-yl)-pyrrolidin-1-ylmethanone (PubChem CID 18108555) has the molecular formula C14H14BrNO2 and a molecular weight of 308.17 g/mol. Its IUPAC name is (5-bromo-3-methyl-1-benzofuran-2-yl)-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name(5-bromo-3-methyl-1-benzofuran-2-yl)-pyrrolidin-1-ylmethanone
PubChem CID18108555
Molecular FormulaC14H14BrNO2
Molecular Weight308.17 g/mol
Exact Mass307.02
IUPAC Name(5-bromo-3-methyl-1-benzofuran-2-yl)-pyrrolidin-1-ylmethanone
SMILESCc1c(C(=O)N2CCCC2)oc2ccc(Br)cc12
InChIInChI=1S/C14H14BrNO2/c1-9-11-8-10(15)4-5-12(11)18-13(9)14(17)16-6-2-3-7-16/h4-5,8H,2-3,6-7H2,1H3
InChIKeyMZQKXQINKSMDCZ-UHFFFAOYSA-N
XLogP3.74
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.17
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5-bromo-3-methyl-1-benzofuran-2-yl)-pyrrolidin-1-ylmethanone?
The IUPAC name of (5-bromo-3-methyl-1-benzofuran-2-yl)-pyrrolidin-1-ylmethanone (CID 18108555) is (5-bromo-3-methyl-1-benzofuran-2-yl)-pyrrolidin-1-ylmethanone.
What is the SMILES notation for (5-bromo-3-methyl-1-benzofuran-2-yl)-pyrrolidin-1-ylmethanone?
The canonical SMILES for (5-bromo-3-methyl-1-benzofuran-2-yl)-pyrrolidin-1-ylmethanone is Cc1c(C(=O)N2CCCC2)oc2ccc(Br)cc12.
What is the InChIKey of (5-bromo-3-methyl-1-benzofuran-2-yl)-pyrrolidin-1-ylmethanone?
The InChIKey is MZQKXQINKSMDCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO2/c1-9-11-8-10(15)4-5-12(11)18-13(9)14(17)16-6-2-3-7-16/h4-5,8H,2-3,6-7H2,1H3.
What are the key properties of (5-bromo-3-methyl-1-benzofuran-2-yl)-pyrrolidin-1-ylmethanone?
(5-bromo-3-methyl-1-benzofuran-2-yl)-pyrrolidin-1-ylmethanone has a molecular weight of 308.17 g/mol, XLogP of 3.74, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-3-methyl-1-benzofuran-2-yl)-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 18108555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).