2-[(8S)-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]acetonitrile

C13H13NO — CID 45278777

IUPAC2-[(8S)-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]acetonitrile
SMILESN#CC[C@@H]1CCc2ccc3c(c21)CCO3
InChIInChI=1S/C13H13NO/c14-7-5-10-2-1-9-3-4-12-11(13(9)10)6-8-15-12/h3-4,10H,1-2,5-6,8H2/t10-/m0/s1
InChIKeyWPIVLYZNFICYFP-JTQLQIEISA-N
MW199.25 g/mol
LogP2.56
Rot. Bonds1

About 2-[(8S)-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]acetonitrile

2-[(8S)-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]acetonitrile (PubChem CID 45278777) has the molecular formula C13H13NO and a molecular weight of 199.25 g/mol. Its IUPAC name is 2-[(8S)-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]acetonitrile.

Molecular Properties

Compound Name2-[(8S)-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]acetonitrile
PubChem CID45278777
Molecular FormulaC13H13NO
Molecular Weight199.25 g/mol
Exact Mass199.10
IUPAC Name2-[(8S)-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]acetonitrile
SMILESN#CC[C@@H]1CCc2ccc3c(c21)CCO3
InChIInChI=1S/C13H13NO/c14-7-5-10-2-1-9-3-4-12-11(13(9)10)6-8-15-12/h3-4,10H,1-2,5-6,8H2/t10-/m0/s1
InChIKeyWPIVLYZNFICYFP-JTQLQIEISA-N
XLogP2.56
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(8S)-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]acetonitrile?
The IUPAC name of 2-[(8S)-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]acetonitrile (CID 45278777) is 2-[(8S)-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]acetonitrile.
What is the SMILES notation for 2-[(8S)-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]acetonitrile?
The canonical SMILES for 2-[(8S)-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]acetonitrile is N#CC[C@@H]1CCc2ccc3c(c21)CCO3.
What is the InChIKey of 2-[(8S)-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]acetonitrile?
The InChIKey is WPIVLYZNFICYFP-JTQLQIEISA-N. The full InChI is InChI=1S/C13H13NO/c14-7-5-10-2-1-9-3-4-12-11(13(9)10)6-8-15-12/h3-4,10H,1-2,5-6,8H2/t10-/m0/s1.
What are the key properties of 2-[(8S)-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]acetonitrile?
2-[(8S)-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]acetonitrile has a molecular weight of 199.25 g/mol, XLogP of 2.56, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8S)-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]acetonitrile is sourced from PubChem (CID 45278777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).