5-(hydroxymethylidene)azepan-4-one

C7H11NO2 — CID 158868793

IUPAC5-(hydroxymethylidene)azepan-4-one
SMILESO=C1CCNCCC1=CO
InChIInChI=1S/C7H11NO2/c9-5-6-1-3-8-4-2-7(6)10/h5,8-9H,1-4H2
InChIKeyPWCFEUVOWOJWQS-UHFFFAOYSA-N
MW141.17 g/mol
LogP0.38
Rot. Bonds

About 5-(hydroxymethylidene)azepan-4-one

5-(hydroxymethylidene)azepan-4-one (PubChem CID 158868793) has the molecular formula C7H11NO2 and a molecular weight of 141.17 g/mol. Its IUPAC name is 5-(hydroxymethylidene)azepan-4-one.

Molecular Properties

Compound Name5-(hydroxymethylidene)azepan-4-one
PubChem CID158868793
Molecular FormulaC7H11NO2
Molecular Weight141.17 g/mol
Exact Mass141.08
IUPAC Name5-(hydroxymethylidene)azepan-4-one
SMILESO=C1CCNCCC1=CO
InChIInChI=1S/C7H11NO2/c9-5-6-1-3-8-4-2-7(6)10/h5,8-9H,1-4H2
InChIKeyPWCFEUVOWOJWQS-UHFFFAOYSA-N
XLogP0.38
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.17
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethylidene)azepan-4-one?
The IUPAC name of 5-(hydroxymethylidene)azepan-4-one (CID 158868793) is 5-(hydroxymethylidene)azepan-4-one.
What is the SMILES notation for 5-(hydroxymethylidene)azepan-4-one?
The canonical SMILES for 5-(hydroxymethylidene)azepan-4-one is O=C1CCNCCC1=CO.
What is the InChIKey of 5-(hydroxymethylidene)azepan-4-one?
The InChIKey is PWCFEUVOWOJWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO2/c9-5-6-1-3-8-4-2-7(6)10/h5,8-9H,1-4H2.
What are the key properties of 5-(hydroxymethylidene)azepan-4-one?
5-(hydroxymethylidene)azepan-4-one has a molecular weight of 141.17 g/mol, XLogP of 0.38, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethylidene)azepan-4-one is sourced from PubChem (CID 158868793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).