2-[(2S,3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]acetonitrile

C10H15NO — CID 138979606

IUPAC2-[(2S,3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]acetonitrile
SMILESN#CC[C@@H]1C[C@@H]2CCCC[C@H]2O1
InChIInChI=1S/C10H15NO/c11-6-5-9-7-8-3-1-2-4-10(8)12-9/h8-10H,1-5,7H2/t8-,9+,10+/m0/s1
InChIKeyIXMKYOIVKIAOLE-IVZWLZJFSA-N
MW165.24 g/mol
LogP2.25
Rot. Bonds1

About 2-[(2S,3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]acetonitrile

2-[(2S,3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]acetonitrile (PubChem CID 138979606) has the molecular formula C10H15NO and a molecular weight of 165.24 g/mol. Its IUPAC name is 2-[(2S,3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S,3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]acetonitrile
PubChem CID138979606
Molecular FormulaC10H15NO
Molecular Weight165.24 g/mol
Exact Mass165.12
IUPAC Name2-[(2S,3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]acetonitrile
SMILESN#CC[C@@H]1C[C@@H]2CCCC[C@H]2O1
InChIInChI=1S/C10H15NO/c11-6-5-9-7-8-3-1-2-4-10(8)12-9/h8-10H,1-5,7H2/t8-,9+,10+/m0/s1
InChIKeyIXMKYOIVKIAOLE-IVZWLZJFSA-N
XLogP2.25
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.24
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]acetonitrile?
The IUPAC name of 2-[(2S,3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]acetonitrile (CID 138979606) is 2-[(2S,3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2S,3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S,3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]acetonitrile is N#CC[C@@H]1C[C@@H]2CCCC[C@H]2O1.
What is the InChIKey of 2-[(2S,3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]acetonitrile?
The InChIKey is IXMKYOIVKIAOLE-IVZWLZJFSA-N. The full InChI is InChI=1S/C10H15NO/c11-6-5-9-7-8-3-1-2-4-10(8)12-9/h8-10H,1-5,7H2/t8-,9+,10+/m0/s1.
What are the key properties of 2-[(2S,3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]acetonitrile?
2-[(2S,3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]acetonitrile has a molecular weight of 165.24 g/mol, XLogP of 2.25, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]acetonitrile is sourced from PubChem (CID 138979606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).