2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-carbonitrile

C16H18N2O — CID 11608543

IUPAC2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-carbonitrile
SMILESC[C@@H]1CCCN1CCc1cc2cc(C#N)ccc2o1
InChIInChI=1S/C16H18N2O/c1-12-3-2-7-18(12)8-6-15-10-14-9-13(11-17)4-5-16(14)19-15/h4-5,9-10,12H,2-3,6-8H2,1H3/t12-/m1/s1
InChIKeyCMWZSTIEPYRONB-GFCCVEGCSA-N
MW254.33 g/mol
LogP3.33
Rot. Bonds3

About 2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-carbonitrile

2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-carbonitrile (PubChem CID 11608543) has the molecular formula C16H18N2O and a molecular weight of 254.33 g/mol. Its IUPAC name is 2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-carbonitrile.

Molecular Properties

Compound Name2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-carbonitrile
PubChem CID11608543
Molecular FormulaC16H18N2O
Molecular Weight254.33 g/mol
Exact Mass254.14
IUPAC Name2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-carbonitrile
SMILESC[C@@H]1CCCN1CCc1cc2cc(C#N)ccc2o1
InChIInChI=1S/C16H18N2O/c1-12-3-2-7-18(12)8-6-15-10-14-9-13(11-17)4-5-16(14)19-15/h4-5,9-10,12H,2-3,6-8H2,1H3/t12-/m1/s1
InChIKeyCMWZSTIEPYRONB-GFCCVEGCSA-N
XLogP3.33
TPSA40.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-carbonitrile?
The IUPAC name of 2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-carbonitrile (CID 11608543) is 2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-carbonitrile.
What is the SMILES notation for 2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-carbonitrile?
The canonical SMILES for 2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-carbonitrile is C[C@@H]1CCCN1CCc1cc2cc(C#N)ccc2o1.
What is the InChIKey of 2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-carbonitrile?
The InChIKey is CMWZSTIEPYRONB-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H18N2O/c1-12-3-2-7-18(12)8-6-15-10-14-9-13(11-17)4-5-16(14)19-15/h4-5,9-10,12H,2-3,6-8H2,1H3/t12-/m1/s1.
What are the key properties of 2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-carbonitrile?
2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-carbonitrile has a molecular weight of 254.33 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-carbonitrile is sourced from PubChem (CID 11608543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).