oxepane-4-carbonitrile

C7H11NO — CID 65076839

IUPACoxepane-4-carbonitrile
SMILESN#CC1CCCOCC1
InChIInChI=1S/C7H11NO/c8-6-7-2-1-4-9-5-3-7/h7H,1-5H2
InChIKeyQRXWOMVEGCQUBU-UHFFFAOYSA-N
MW125.17 g/mol
LogP1.33
Rot. Bonds

About oxepane-4-carbonitrile

oxepane-4-carbonitrile (PubChem CID 65076839) has the molecular formula C7H11NO and a molecular weight of 125.17 g/mol. Its IUPAC name is oxepane-4-carbonitrile.

Molecular Properties

Compound Nameoxepane-4-carbonitrile
PubChem CID65076839
Molecular FormulaC7H11NO
Molecular Weight125.17 g/mol
Exact Mass125.08
IUPAC Nameoxepane-4-carbonitrile
SMILESN#CC1CCCOCC1
InChIInChI=1S/C7H11NO/c8-6-7-2-1-4-9-5-3-7/h7H,1-5H2
InChIKeyQRXWOMVEGCQUBU-UHFFFAOYSA-N
XLogP1.33
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.17
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of oxepane-4-carbonitrile?
The IUPAC name of oxepane-4-carbonitrile (CID 65076839) is oxepane-4-carbonitrile.
What is the SMILES notation for oxepane-4-carbonitrile?
The canonical SMILES for oxepane-4-carbonitrile is N#CC1CCCOCC1.
What is the InChIKey of oxepane-4-carbonitrile?
The InChIKey is QRXWOMVEGCQUBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO/c8-6-7-2-1-4-9-5-3-7/h7H,1-5H2.
What are the key properties of oxepane-4-carbonitrile?
oxepane-4-carbonitrile has a molecular weight of 125.17 g/mol, XLogP of 1.33, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for oxepane-4-carbonitrile is sourced from PubChem (CID 65076839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).