(2Z)-2-(oxepan-4-ylidene)acetonitrile

C8H11NO — CID 65081143

IUPAC(2Z)-2-(oxepan-4-ylidene)acetonitrile
SMILESN#C/C=C1/CCCOCC1
InChIInChI=1S/C8H11NO/c9-5-3-8-2-1-6-10-7-4-8/h3H,1-2,4,6-7H2/b8-3-
InChIKeyFOEISCUHVUENLL-BAQGIRSFSA-N
MW137.18 g/mol
LogP1.64
Rot. Bonds

About (2Z)-2-(oxepan-4-ylidene)acetonitrile

(2Z)-2-(oxepan-4-ylidene)acetonitrile (PubChem CID 65081143) has the molecular formula C8H11NO and a molecular weight of 137.18 g/mol. Its IUPAC name is (2Z)-2-(oxepan-4-ylidene)acetonitrile.

Molecular Properties

Compound Name(2Z)-2-(oxepan-4-ylidene)acetonitrile
PubChem CID65081143
Molecular FormulaC8H11NO
Molecular Weight137.18 g/mol
Exact Mass137.08
IUPAC Name(2Z)-2-(oxepan-4-ylidene)acetonitrile
SMILESN#C/C=C1/CCCOCC1
InChIInChI=1S/C8H11NO/c9-5-3-8-2-1-6-10-7-4-8/h3H,1-2,4,6-7H2/b8-3-
InChIKeyFOEISCUHVUENLL-BAQGIRSFSA-N
XLogP1.64
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.18
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(oxepan-4-ylidene)acetonitrile?
The IUPAC name of (2Z)-2-(oxepan-4-ylidene)acetonitrile (CID 65081143) is (2Z)-2-(oxepan-4-ylidene)acetonitrile.
What is the SMILES notation for (2Z)-2-(oxepan-4-ylidene)acetonitrile?
The canonical SMILES for (2Z)-2-(oxepan-4-ylidene)acetonitrile is N#C/C=C1/CCCOCC1.
What is the InChIKey of (2Z)-2-(oxepan-4-ylidene)acetonitrile?
The InChIKey is FOEISCUHVUENLL-BAQGIRSFSA-N. The full InChI is InChI=1S/C8H11NO/c9-5-3-8-2-1-6-10-7-4-8/h3H,1-2,4,6-7H2/b8-3-.
What are the key properties of (2Z)-2-(oxepan-4-ylidene)acetonitrile?
(2Z)-2-(oxepan-4-ylidene)acetonitrile has a molecular weight of 137.18 g/mol, XLogP of 1.64, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(oxepan-4-ylidene)acetonitrile is sourced from PubChem (CID 65081143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).