1,2-dioxa-3-azacyclododecane

C9H19NO2 — CID 173102821

IUPAC1,2-dioxa-3-azacyclododecane
SMILESC1CCCCNOOCCCC1
InChIInChI=1S/C9H19NO2/c1-2-4-6-8-10-12-11-9-7-5-3-1/h10H,1-9H2
InChIKeyKPXSOMKIQPFZQK-UHFFFAOYSA-N
MW173.26 g/mol
LogP2.18
Rot. Bonds

About 1,2-dioxa-3-azacyclododecane

1,2-dioxa-3-azacyclododecane (PubChem CID 173102821) has the molecular formula C9H19NO2 and a molecular weight of 173.26 g/mol. Its IUPAC name is 1,2-dioxa-3-azacyclododecane.

Molecular Properties

Compound Name1,2-dioxa-3-azacyclododecane
PubChem CID173102821
Molecular FormulaC9H19NO2
Molecular Weight173.26 g/mol
Exact Mass173.14
IUPAC Name1,2-dioxa-3-azacyclododecane
SMILESC1CCCCNOOCCCC1
InChIInChI=1S/C9H19NO2/c1-2-4-6-8-10-12-11-9-7-5-3-1/h10H,1-9H2
InChIKeyKPXSOMKIQPFZQK-UHFFFAOYSA-N
XLogP2.18
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.26
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis(1,2,3,10-dioxadiazecane);hydrogen peroxide
CID 91621357
trioxazepane
CID 87348814
oxazinane;hydrochloride
CID 13010712
1,2,5-trioxecane
CID 21461492
1,2,3-trioxacyclotridecane
CID 173021633
azepane;azocane;cycloheptane;cyclohexane;cyclooctane;cyclopentane;oxepane;oxocane
CID 157321050
cyclopentane;oxolane;pyrrolidine
CID 161204353
1,2,4-trioxonane
CID 139949049
1,2,3,4,5-pentaoxacyclononadecane
CID 87887088
1,2,5-trioxonane
CID 59717904
1,2,3-trioxa-6,12-diazacyclopentadecane
CID 141220114
cyclohexane;cyclopentane;cyclopropane;oxane;oxetane;oxolane;pyrrolidine
CID 161075401

Frequently Asked Questions

What is the IUPAC name of 1,2-dioxa-3-azacyclododecane?
The IUPAC name of 1,2-dioxa-3-azacyclododecane (CID 173102821) is 1,2-dioxa-3-azacyclododecane.
What is the SMILES notation for 1,2-dioxa-3-azacyclododecane?
The canonical SMILES for 1,2-dioxa-3-azacyclododecane is C1CCCCNOOCCCC1.
What is the InChIKey of 1,2-dioxa-3-azacyclododecane?
The InChIKey is KPXSOMKIQPFZQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO2/c1-2-4-6-8-10-12-11-9-7-5-3-1/h10H,1-9H2.
What are the key properties of 1,2-dioxa-3-azacyclododecane?
1,2-dioxa-3-azacyclododecane has a molecular weight of 173.26 g/mol, XLogP of 2.18, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dioxa-3-azacyclododecane is sourced from PubChem (CID 173102821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).