4-(2-methylpyrrolidin-1-yl)-1-benzofuran-7-carbonitrile

C14H14N2O — CID 68711369

IUPAC4-(2-methylpyrrolidin-1-yl)-1-benzofuran-7-carbonitrile
SMILESCC1CCCN1c1ccc(C#N)c2occc12
InChIInChI=1S/C14H14N2O/c1-10-3-2-7-16(10)13-5-4-11(9-15)14-12(13)6-8-17-14/h4-6,8,10H,2-3,7H2,1H3
InChIKeySAPUMBMRRGAVJR-UHFFFAOYSA-N
MW226.28 g/mol
LogP3.29
Rot. Bonds1

About 4-(2-methylpyrrolidin-1-yl)-1-benzofuran-7-carbonitrile

4-(2-methylpyrrolidin-1-yl)-1-benzofuran-7-carbonitrile (PubChem CID 68711369) has the molecular formula C14H14N2O and a molecular weight of 226.28 g/mol. Its IUPAC name is 4-(2-methylpyrrolidin-1-yl)-1-benzofuran-7-carbonitrile.

Molecular Properties

Compound Name4-(2-methylpyrrolidin-1-yl)-1-benzofuran-7-carbonitrile
PubChem CID68711369
Molecular FormulaC14H14N2O
Molecular Weight226.28 g/mol
Exact Mass226.11
IUPAC Name4-(2-methylpyrrolidin-1-yl)-1-benzofuran-7-carbonitrile
SMILESCC1CCCN1c1ccc(C#N)c2occc12
InChIInChI=1S/C14H14N2O/c1-10-3-2-7-16(10)13-5-4-11(9-15)14-12(13)6-8-17-14/h4-6,8,10H,2-3,7H2,1H3
InChIKeySAPUMBMRRGAVJR-UHFFFAOYSA-N
XLogP3.29
TPSA40.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpyrrolidin-1-yl)-1-benzofuran-7-carbonitrile?
The IUPAC name of 4-(2-methylpyrrolidin-1-yl)-1-benzofuran-7-carbonitrile (CID 68711369) is 4-(2-methylpyrrolidin-1-yl)-1-benzofuran-7-carbonitrile.
What is the SMILES notation for 4-(2-methylpyrrolidin-1-yl)-1-benzofuran-7-carbonitrile?
The canonical SMILES for 4-(2-methylpyrrolidin-1-yl)-1-benzofuran-7-carbonitrile is CC1CCCN1c1ccc(C#N)c2occc12.
What is the InChIKey of 4-(2-methylpyrrolidin-1-yl)-1-benzofuran-7-carbonitrile?
The InChIKey is SAPUMBMRRGAVJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O/c1-10-3-2-7-16(10)13-5-4-11(9-15)14-12(13)6-8-17-14/h4-6,8,10H,2-3,7H2,1H3.
What are the key properties of 4-(2-methylpyrrolidin-1-yl)-1-benzofuran-7-carbonitrile?
4-(2-methylpyrrolidin-1-yl)-1-benzofuran-7-carbonitrile has a molecular weight of 226.28 g/mol, XLogP of 3.29, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpyrrolidin-1-yl)-1-benzofuran-7-carbonitrile is sourced from PubChem (CID 68711369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).