2-[(2R)-7-oxooxepan-2-yl]acetonitrile

C8H11NO2 — CID 135058708

IUPAC2-[(2R)-7-oxooxepan-2-yl]acetonitrile
SMILESN#CC[C@H]1CCCCC(=O)O1
InChIInChI=1S/C8H11NO2/c9-6-5-7-3-1-2-4-8(10)11-7/h7H,1-5H2/t7-/m1/s1
InChIKeyWRACCWJKNFSJDH-SSDOTTSWSA-N
MW153.18 g/mol
LogP1.39
Rot. Bonds1

About 2-[(2R)-7-oxooxepan-2-yl]acetonitrile

2-[(2R)-7-oxooxepan-2-yl]acetonitrile (PubChem CID 135058708) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is 2-[(2R)-7-oxooxepan-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2R)-7-oxooxepan-2-yl]acetonitrile
PubChem CID135058708
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Name2-[(2R)-7-oxooxepan-2-yl]acetonitrile
SMILESN#CC[C@H]1CCCCC(=O)O1
InChIInChI=1S/C8H11NO2/c9-6-5-7-3-1-2-4-8(10)11-7/h7H,1-5H2/t7-/m1/s1
InChIKeyWRACCWJKNFSJDH-SSDOTTSWSA-N
XLogP1.39
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[(2R)-7-oxooxepan-2-yl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-7-oxooxepan-2-yl]acetonitrile?
The IUPAC name of 2-[(2R)-7-oxooxepan-2-yl]acetonitrile (CID 135058708) is 2-[(2R)-7-oxooxepan-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2R)-7-oxooxepan-2-yl]acetonitrile?
The canonical SMILES for 2-[(2R)-7-oxooxepan-2-yl]acetonitrile is N#CC[C@H]1CCCCC(=O)O1.
What is the InChIKey of 2-[(2R)-7-oxooxepan-2-yl]acetonitrile?
The InChIKey is WRACCWJKNFSJDH-SSDOTTSWSA-N. The full InChI is InChI=1S/C8H11NO2/c9-6-5-7-3-1-2-4-8(10)11-7/h7H,1-5H2/t7-/m1/s1.
What are the key properties of 2-[(2R)-7-oxooxepan-2-yl]acetonitrile?
2-[(2R)-7-oxooxepan-2-yl]acetonitrile has a molecular weight of 153.18 g/mol, XLogP of 1.39, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-7-oxooxepan-2-yl]acetonitrile is sourced from PubChem (CID 135058708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).