1,4-oxazepane-7-carbaldehyde

C6H11NO2 — CID 152939152

IUPAC1,4-oxazepane-7-carbaldehyde
SMILESO=CC1CCNCCO1
InChIInChI=1S/C6H11NO2/c8-5-6-1-2-7-3-4-9-6/h5-7H,1-4H2
InChIKeyUMLSXEKPONGZJH-UHFFFAOYSA-N
MW129.16 g/mol
LogP-0.44
Rot. Bonds1

About 1,4-oxazepane-7-carbaldehyde

1,4-oxazepane-7-carbaldehyde (PubChem CID 152939152) has the molecular formula C6H11NO2 and a molecular weight of 129.16 g/mol. Its IUPAC name is 1,4-oxazepane-7-carbaldehyde.

Molecular Properties

Compound Name1,4-oxazepane-7-carbaldehyde
PubChem CID152939152
Molecular FormulaC6H11NO2
Molecular Weight129.16 g/mol
Exact Mass129.08
IUPAC Name1,4-oxazepane-7-carbaldehyde
SMILESO=CC1CCNCCO1
InChIInChI=1S/C6H11NO2/c8-5-6-1-2-7-3-4-9-6/h5-7H,1-4H2
InChIKeyUMLSXEKPONGZJH-UHFFFAOYSA-N
XLogP-0.44
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.16
LogP ≤ 5-0.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1,4-oxazepane-7-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-oxane-2-carbaldehyde
CID 12648700
ethane;oxolane-2-carbaldehyde
CID 142055620
2,9-dioxa-5-azabicyclo[6.2.0]decane
CID 118209884
bis(piperidine-4-carbaldehyde);hydrate;tetrahydrobromide
CID 173233352
3-piperidin-4-yl-1,3-oxazolidine-2-carbaldehyde;hydrochloride
CID 175392727
7-propan-2-yl-1,4-oxazepane
CID 82594497
(7S)-7-(difluoromethyl)-1,4-oxazepane
CID 125041510
4-[(E)-2-(oxan-2-yl)ethenyl]piperidine
CID 126844589
2-oxa-5,9-diazabicyclo[6.2.0]decane
CID 118209815
oxirane-2-carbaldehyde;silane
CID 173157957
formic acid;morpholine
CID 13094120
7-propyl-1,4-oxazepane
CID 165441817

Frequently Asked Questions

What is the IUPAC name of 1,4-oxazepane-7-carbaldehyde?
The IUPAC name of 1,4-oxazepane-7-carbaldehyde (CID 152939152) is 1,4-oxazepane-7-carbaldehyde.
What is the SMILES notation for 1,4-oxazepane-7-carbaldehyde?
The canonical SMILES for 1,4-oxazepane-7-carbaldehyde is O=CC1CCNCCO1.
What is the InChIKey of 1,4-oxazepane-7-carbaldehyde?
The InChIKey is UMLSXEKPONGZJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO2/c8-5-6-1-2-7-3-4-9-6/h5-7H,1-4H2.
What are the key properties of 1,4-oxazepane-7-carbaldehyde?
1,4-oxazepane-7-carbaldehyde has a molecular weight of 129.16 g/mol, XLogP of -0.44, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-oxazepane-7-carbaldehyde is sourced from PubChem (CID 152939152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).