1-(7-chloro-1-benzofuran-2-yl)-2-methyl-2-pyrrolidin-1-ylpropan-1-one

C16H18ClNO2 — CID 114725597

IUPAC1-(7-chloro-1-benzofuran-2-yl)-2-methyl-2-pyrrolidin-1-ylpropan-1-one
SMILESCC(C)(C(=O)c1cc2cccc(Cl)c2o1)N1CCCC1
InChIInChI=1S/C16H18ClNO2/c1-16(2,18-8-3-4-9-18)15(19)13-10-11-6-5-7-12(17)14(11)20-13/h5-7,10H,3-4,8-9H2,1-2H3
InChIKeyBIAXRDSXIYBYCJ-UHFFFAOYSA-N
MW291.78 g/mol
LogP4.14
Rot. Bonds3

About 1-(7-chloro-1-benzofuran-2-yl)-2-methyl-2-pyrrolidin-1-ylpropan-1-one

1-(7-chloro-1-benzofuran-2-yl)-2-methyl-2-pyrrolidin-1-ylpropan-1-one (PubChem CID 114725597) has the molecular formula C16H18ClNO2 and a molecular weight of 291.78 g/mol. Its IUPAC name is 1-(7-chloro-1-benzofuran-2-yl)-2-methyl-2-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name1-(7-chloro-1-benzofuran-2-yl)-2-methyl-2-pyrrolidin-1-ylpropan-1-one
PubChem CID114725597
Molecular FormulaC16H18ClNO2
Molecular Weight291.78 g/mol
Exact Mass291.10
IUPAC Name1-(7-chloro-1-benzofuran-2-yl)-2-methyl-2-pyrrolidin-1-ylpropan-1-one
SMILESCC(C)(C(=O)c1cc2cccc(Cl)c2o1)N1CCCC1
InChIInChI=1S/C16H18ClNO2/c1-16(2,18-8-3-4-9-18)15(19)13-10-11-6-5-7-12(17)14(11)20-13/h5-7,10H,3-4,8-9H2,1-2H3
InChIKeyBIAXRDSXIYBYCJ-UHFFFAOYSA-N
XLogP4.14
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.78
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-1-(7-chloro-1-benzofuran-2-yl)-2-methylbutan-1-one
CID 114736967
7-chloro-N-methyl-1-benzofuran-2-carboxamide
CID 84586183
propan-2-yl 7-chloro-1-benzofuran-2-carboxylate
CID 135394390
(7-chloro-1-benzofuran-2-yl)-(2,3-dihydro-1H-inden-2-yl)methanone
CID 114725485
1-(7-chloro-1-benzofuran-2-yl)-2-ethylbutan-1-one
CID 115810703
(7-chloro-1-benzofuran-2-yl)-(3-methylpiperidin-3-yl)methanone
CID 114736552
1-(7-chloro-1-benzofuran-2-yl)-2-cyclopentylsulfanylethanone
CID 114725382
(4-bromophenyl)-(7-chloro-1-benzofuran-2-yl)methanone
CID 112614525
(7-chloro-1-benzofuran-2-yl)-(2,3-dimethylphenyl)methanone
CID 115810708
1-(7-chloro-1-benzofuran-2-yl)-2-(1,4-dimethylpiperazin-2-yl)ethanone
CID 114725938
(7-chloro-1-benzofuran-2-yl)-(3-chloro-2-fluorophenyl)methanone
CID 114725319
(7-chloro-1-benzofuran-2-yl)-(5-chlorothiophen-2-yl)methanone
CID 112614526

Frequently Asked Questions

What is the IUPAC name of 1-(7-chloro-1-benzofuran-2-yl)-2-methyl-2-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 1-(7-chloro-1-benzofuran-2-yl)-2-methyl-2-pyrrolidin-1-ylpropan-1-one (CID 114725597) is 1-(7-chloro-1-benzofuran-2-yl)-2-methyl-2-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 1-(7-chloro-1-benzofuran-2-yl)-2-methyl-2-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 1-(7-chloro-1-benzofuran-2-yl)-2-methyl-2-pyrrolidin-1-ylpropan-1-one is CC(C)(C(=O)c1cc2cccc(Cl)c2o1)N1CCCC1.
What is the InChIKey of 1-(7-chloro-1-benzofuran-2-yl)-2-methyl-2-pyrrolidin-1-ylpropan-1-one?
The InChIKey is BIAXRDSXIYBYCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO2/c1-16(2,18-8-3-4-9-18)15(19)13-10-11-6-5-7-12(17)14(11)20-13/h5-7,10H,3-4,8-9H2,1-2H3.
What are the key properties of 1-(7-chloro-1-benzofuran-2-yl)-2-methyl-2-pyrrolidin-1-ylpropan-1-one?
1-(7-chloro-1-benzofuran-2-yl)-2-methyl-2-pyrrolidin-1-ylpropan-1-one has a molecular weight of 291.78 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-chloro-1-benzofuran-2-yl)-2-methyl-2-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 114725597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).