(2-bromo-4-methoxy-1-benzofuran-6-yl)-pyrrolidin-1-ylmethanone

C14H14BrNO3 — CID 91958137

IUPAC(2-bromo-4-methoxy-1-benzofuran-6-yl)-pyrrolidin-1-ylmethanone
SMILESCOc1cc(C(=O)N2CCCC2)cc2oc(Br)cc12
InChIInChI=1S/C14H14BrNO3/c1-18-11-6-9(14(17)16-4-2-3-5-16)7-12-10(11)8-13(15)19-12/h6-8H,2-5H2,1H3
InChIKeyGDLWLAQSBOWBCY-UHFFFAOYSA-N
MW324.17 g/mol
LogP3.44
Rot. Bonds2

About (2-bromo-4-methoxy-1-benzofuran-6-yl)-pyrrolidin-1-ylmethanone

(2-bromo-4-methoxy-1-benzofuran-6-yl)-pyrrolidin-1-ylmethanone (PubChem CID 91958137) has the molecular formula C14H14BrNO3 and a molecular weight of 324.17 g/mol. Its IUPAC name is (2-bromo-4-methoxy-1-benzofuran-6-yl)-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name(2-bromo-4-methoxy-1-benzofuran-6-yl)-pyrrolidin-1-ylmethanone
PubChem CID91958137
Molecular FormulaC14H14BrNO3
Molecular Weight324.17 g/mol
Exact Mass323.02
IUPAC Name(2-bromo-4-methoxy-1-benzofuran-6-yl)-pyrrolidin-1-ylmethanone
SMILESCOc1cc(C(=O)N2CCCC2)cc2oc(Br)cc12
InChIInChI=1S/C14H14BrNO3/c1-18-11-6-9(14(17)16-4-2-3-5-16)7-12-10(11)8-13(15)19-12/h6-8H,2-5H2,1H3
InChIKeyGDLWLAQSBOWBCY-UHFFFAOYSA-N
XLogP3.44
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.17
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

azepan-1-yl-[2-bromo-4-(2-methoxyethoxy)-1-benzofuran-6-yl]methanone
CID 91958193
ethyl 4-(2-bromo-4-methoxy-1-benzofuran-6-carbonyl)piperazine-1-carboxylate
CID 91958134
(2-bromo-4-methoxy-1-benzofuran-6-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 91958123
[2-bromo-4-(2-methoxyethoxy)-1-benzofuran-6-yl]-(4-methylpiperazin-1-yl)methanone
CID 91958184
[2-bromo-4-(2-methoxyethoxy)-1-benzofuran-6-yl]-(4-ethylpiperazin-1-yl)methanone
CID 91958185
(4-hydroxy-3,5-dimethoxyphenyl)-pyrrolidin-1-ylmethanone
CID 13410310
2-bromo-4-methoxy-N-(1-methylpiperidin-4-yl)-1-benzofuran-6-carboxamide
CID 91958080
cyclopropyl-[4-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 110797012
2,3-dimethoxy-5-(pyrrolidine-1-carbonyl)benzenesulfonyl chloride
CID 65367398
(3,5-dimethoxy-4-phenylmethoxyphenyl)-pyrrolidin-1-ylmethanone
CID 826425
(4-bromopiperidin-1-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 80656388
2-methyl-1-[4-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 110796841

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-methoxy-1-benzofuran-6-yl)-pyrrolidin-1-ylmethanone?
The IUPAC name of (2-bromo-4-methoxy-1-benzofuran-6-yl)-pyrrolidin-1-ylmethanone (CID 91958137) is (2-bromo-4-methoxy-1-benzofuran-6-yl)-pyrrolidin-1-ylmethanone.
What is the SMILES notation for (2-bromo-4-methoxy-1-benzofuran-6-yl)-pyrrolidin-1-ylmethanone?
The canonical SMILES for (2-bromo-4-methoxy-1-benzofuran-6-yl)-pyrrolidin-1-ylmethanone is COc1cc(C(=O)N2CCCC2)cc2oc(Br)cc12.
What is the InChIKey of (2-bromo-4-methoxy-1-benzofuran-6-yl)-pyrrolidin-1-ylmethanone?
The InChIKey is GDLWLAQSBOWBCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO3/c1-18-11-6-9(14(17)16-4-2-3-5-16)7-12-10(11)8-13(15)19-12/h6-8H,2-5H2,1H3.
What are the key properties of (2-bromo-4-methoxy-1-benzofuran-6-yl)-pyrrolidin-1-ylmethanone?
(2-bromo-4-methoxy-1-benzofuran-6-yl)-pyrrolidin-1-ylmethanone has a molecular weight of 324.17 g/mol, XLogP of 3.44, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-methoxy-1-benzofuran-6-yl)-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 91958137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).