1-[(5Z)-3,4,7,8-tetrahydro-2H-azocin-1-yl]ethanone

C9H15NO — CID 135182588

IUPAC1-[(5Z)-3,4,7,8-tetrahydro-2H-azocin-1-yl]ethanone
SMILESCC(=O)N1CC/C=C\CCC1
InChIInChI=1S/C9H15NO/c1-9(11)10-7-5-3-2-4-6-8-10/h2-3H,4-8H2,1H3/b3-2-
InChIKeyIHFRLWZTUCWRJS-IHWYPQMZSA-N
MW153.22 g/mol
LogP1.58
Rot. Bonds

About 1-[(5Z)-3,4,7,8-tetrahydro-2H-azocin-1-yl]ethanone

1-[(5Z)-3,4,7,8-tetrahydro-2H-azocin-1-yl]ethanone (PubChem CID 135182588) has the molecular formula C9H15NO and a molecular weight of 153.22 g/mol. Its IUPAC name is 1-[(5Z)-3,4,7,8-tetrahydro-2H-azocin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(5Z)-3,4,7,8-tetrahydro-2H-azocin-1-yl]ethanone
PubChem CID135182588
Molecular FormulaC9H15NO
Molecular Weight153.22 g/mol
Exact Mass153.12
IUPAC Name1-[(5Z)-3,4,7,8-tetrahydro-2H-azocin-1-yl]ethanone
SMILESCC(=O)N1CC/C=C\CCC1
InChIInChI=1S/C9H15NO/c1-9(11)10-7-5-3-2-4-6-8-10/h2-3H,4-8H2,1H3/b3-2-
InChIKeyIHFRLWZTUCWRJS-IHWYPQMZSA-N
XLogP1.58
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.22
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(5Z)-3,4,7,8-tetrahydro-2H-azocin-1-yl]ethanone?
The IUPAC name of 1-[(5Z)-3,4,7,8-tetrahydro-2H-azocin-1-yl]ethanone (CID 135182588) is 1-[(5Z)-3,4,7,8-tetrahydro-2H-azocin-1-yl]ethanone.
What is the SMILES notation for 1-[(5Z)-3,4,7,8-tetrahydro-2H-azocin-1-yl]ethanone?
The canonical SMILES for 1-[(5Z)-3,4,7,8-tetrahydro-2H-azocin-1-yl]ethanone is CC(=O)N1CC/C=C\CCC1.
What is the InChIKey of 1-[(5Z)-3,4,7,8-tetrahydro-2H-azocin-1-yl]ethanone?
The InChIKey is IHFRLWZTUCWRJS-IHWYPQMZSA-N. The full InChI is InChI=1S/C9H15NO/c1-9(11)10-7-5-3-2-4-6-8-10/h2-3H,4-8H2,1H3/b3-2-.
What are the key properties of 1-[(5Z)-3,4,7,8-tetrahydro-2H-azocin-1-yl]ethanone?
1-[(5Z)-3,4,7,8-tetrahydro-2H-azocin-1-yl]ethanone has a molecular weight of 153.22 g/mol, XLogP of 1.58, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5Z)-3,4,7,8-tetrahydro-2H-azocin-1-yl]ethanone is sourced from PubChem (CID 135182588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).