2,7-dimethyl-1,4-oxazepane-4-carbonitrile

C8H14N2O — CID 164644794

IUPAC2,7-dimethyl-1,4-oxazepane-4-carbonitrile
SMILESCC1CCN(C#N)CC(C)O1
InChIInChI=1S/C8H14N2O/c1-7-3-4-10(6-9)5-8(2)11-7/h7-8H,3-5H2,1-2H3
InChIKeyXTTRACDXEFURGT-UHFFFAOYSA-N
MW154.21 g/mol
LogP0.97
Rot. Bonds

About 2,7-dimethyl-1,4-oxazepane-4-carbonitrile

2,7-dimethyl-1,4-oxazepane-4-carbonitrile (PubChem CID 164644794) has the molecular formula C8H14N2O and a molecular weight of 154.21 g/mol. Its IUPAC name is 2,7-dimethyl-1,4-oxazepane-4-carbonitrile.

Molecular Properties

Compound Name2,7-dimethyl-1,4-oxazepane-4-carbonitrile
PubChem CID164644794
Molecular FormulaC8H14N2O
Molecular Weight154.21 g/mol
Exact Mass154.11
IUPAC Name2,7-dimethyl-1,4-oxazepane-4-carbonitrile
SMILESCC1CCN(C#N)CC(C)O1
InChIInChI=1S/C8H14N2O/c1-7-3-4-10(6-9)5-8(2)11-7/h7-8H,3-5H2,1-2H3
InChIKeyXTTRACDXEFURGT-UHFFFAOYSA-N
XLogP0.97
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,7-dimethyl-1,4-oxazepane-4-carbonitrile?
The IUPAC name of 2,7-dimethyl-1,4-oxazepane-4-carbonitrile (CID 164644794) is 2,7-dimethyl-1,4-oxazepane-4-carbonitrile.
What is the SMILES notation for 2,7-dimethyl-1,4-oxazepane-4-carbonitrile?
The canonical SMILES for 2,7-dimethyl-1,4-oxazepane-4-carbonitrile is CC1CCN(C#N)CC(C)O1.
What is the InChIKey of 2,7-dimethyl-1,4-oxazepane-4-carbonitrile?
The InChIKey is XTTRACDXEFURGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O/c1-7-3-4-10(6-9)5-8(2)11-7/h7-8H,3-5H2,1-2H3.
What are the key properties of 2,7-dimethyl-1,4-oxazepane-4-carbonitrile?
2,7-dimethyl-1,4-oxazepane-4-carbonitrile has a molecular weight of 154.21 g/mol, XLogP of 0.97, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dimethyl-1,4-oxazepane-4-carbonitrile is sourced from PubChem (CID 164644794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).