4-(oxan-3-ylidene)azepane

C11H19NO — CID 107138035

IUPAC4-(oxan-3-ylidene)azepane
SMILESC1CNCCC(=C2CCCOC2)C1
InChIInChI=1S/C11H19NO/c1-3-10(5-7-12-6-1)11-4-2-8-13-9-11/h12H,1-9H2
InChIKeyHOASYUBXIGBLDF-UHFFFAOYSA-N
MW181.28 g/mol
LogP1.87
Rot. Bonds

About 4-(oxan-3-ylidene)azepane

4-(oxan-3-ylidene)azepane (PubChem CID 107138035) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is 4-(oxan-3-ylidene)azepane.

Molecular Properties

Compound Name4-(oxan-3-ylidene)azepane
PubChem CID107138035
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name4-(oxan-3-ylidene)azepane
SMILESC1CNCCC(=C2CCCOC2)C1
InChIInChI=1S/C11H19NO/c1-3-10(5-7-12-6-1)11-4-2-8-13-9-11/h12H,1-9H2
InChIKeyHOASYUBXIGBLDF-UHFFFAOYSA-N
XLogP1.87
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(Oxepan-4-ylidene)piperidine
CID 176764053
(4Z)-4-(oxolan-2-ylmethylidene)azepane
CID 103983692
4-(Oxan-4-ylidene)azepane
CID 103983709
4-(Oxolan-3-ylidene)azepane
CID 103983719
4-(1-Methoxypropan-2-ylidene)azepane
CID 104863211
4-(Oxan-3-ylidene)piperidine
CID 107138027
3-(Oxan-3-ylidene)piperidine
CID 107138028
(4E)-4-(2-methoxyethylidene)azepane
CID 115012104
(4E)-4-(2-ethoxyethylidene)azepane
CID 115013636
(4Z)-4-[(oxan-2-yl)methylidene]azepane hydrochloride
CID 126844596
(4Z)-4-(oxan-2-ylmethylidene)azepane
CID 126844597
(4Z)-4-(2-methoxyethylidene)azepane
CID 126845442

Frequently Asked Questions

What is the IUPAC name of 4-(oxan-3-ylidene)azepane?
The IUPAC name of 4-(oxan-3-ylidene)azepane (CID 107138035) is 4-(oxan-3-ylidene)azepane.
What is the SMILES notation for 4-(oxan-3-ylidene)azepane?
The canonical SMILES for 4-(oxan-3-ylidene)azepane is C1CNCCC(=C2CCCOC2)C1.
What is the InChIKey of 4-(oxan-3-ylidene)azepane?
The InChIKey is HOASYUBXIGBLDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO/c1-3-10(5-7-12-6-1)11-4-2-8-13-9-11/h12H,1-9H2.
What are the key properties of 4-(oxan-3-ylidene)azepane?
4-(oxan-3-ylidene)azepane has a molecular weight of 181.28 g/mol, XLogP of 1.87, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxan-3-ylidene)azepane is sourced from PubChem (CID 107138035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).