2-[(1S,6R)-7-oxabicyclo[4.1.0]heptan-1-yl]acetonitrile

C8H11NO — CID 129383574

IUPAC2-[(1S,6R)-7-oxabicyclo[4.1.0]heptan-1-yl]acetonitrile
SMILESN#CC[C@@]12CCCC[C@H]1O2
InChIInChI=1S/C8H11NO/c9-6-5-8-4-2-1-3-7(8)10-8/h7H,1-5H2/t7-,8+/m1/s1
InChIKeyPXWXPPVZXWIBQW-SFYZADRCSA-N
MW137.18 g/mol
LogP1.61
Rot. Bonds1

About 2-[(1S,6R)-7-oxabicyclo[4.1.0]heptan-1-yl]acetonitrile

2-[(1S,6R)-7-oxabicyclo[4.1.0]heptan-1-yl]acetonitrile (PubChem CID 129383574) has the molecular formula C8H11NO and a molecular weight of 137.18 g/mol. Its IUPAC name is 2-[(1S,6R)-7-oxabicyclo[4.1.0]heptan-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[(1S,6R)-7-oxabicyclo[4.1.0]heptan-1-yl]acetonitrile
PubChem CID129383574
Molecular FormulaC8H11NO
Molecular Weight137.18 g/mol
Exact Mass137.08
IUPAC Name2-[(1S,6R)-7-oxabicyclo[4.1.0]heptan-1-yl]acetonitrile
SMILESN#CC[C@@]12CCCC[C@H]1O2
InChIInChI=1S/C8H11NO/c9-6-5-8-4-2-1-3-7(8)10-8/h7H,1-5H2/t7-,8+/m1/s1
InChIKeyPXWXPPVZXWIBQW-SFYZADRCSA-N
XLogP1.61
TPSA36.32 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.18
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,6R)-7-oxabicyclo[4.1.0]heptan-1-yl]acetonitrile?
The IUPAC name of 2-[(1S,6R)-7-oxabicyclo[4.1.0]heptan-1-yl]acetonitrile (CID 129383574) is 2-[(1S,6R)-7-oxabicyclo[4.1.0]heptan-1-yl]acetonitrile.
What is the SMILES notation for 2-[(1S,6R)-7-oxabicyclo[4.1.0]heptan-1-yl]acetonitrile?
The canonical SMILES for 2-[(1S,6R)-7-oxabicyclo[4.1.0]heptan-1-yl]acetonitrile is N#CC[C@@]12CCCC[C@H]1O2.
What is the InChIKey of 2-[(1S,6R)-7-oxabicyclo[4.1.0]heptan-1-yl]acetonitrile?
The InChIKey is PXWXPPVZXWIBQW-SFYZADRCSA-N. The full InChI is InChI=1S/C8H11NO/c9-6-5-8-4-2-1-3-7(8)10-8/h7H,1-5H2/t7-,8+/m1/s1.
What are the key properties of 2-[(1S,6R)-7-oxabicyclo[4.1.0]heptan-1-yl]acetonitrile?
2-[(1S,6R)-7-oxabicyclo[4.1.0]heptan-1-yl]acetonitrile has a molecular weight of 137.18 g/mol, XLogP of 1.61, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,6R)-7-oxabicyclo[4.1.0]heptan-1-yl]acetonitrile is sourced from PubChem (CID 129383574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).