4-(2-chloroethyl)-4-oxidomorpholin-4-ium

C6H12ClNO2 — CID 3062986

IUPAC4-(2-chloroethyl)-4-oxidomorpholin-4-ium
SMILES[O-][N+]1(CCCl)CCOCC1
InChIInChI=1S/C6H12ClNO2/c7-1-2-8(9)3-5-10-6-4-8/h1-6H2
InChIKeyWOIFESMHYYDDRP-UHFFFAOYSA-N
MW165.62 g/mol
LogP0.57
Rot. Bonds2

About 4-(2-chloroethyl)-4-oxidomorpholin-4-ium

4-(2-chloroethyl)-4-oxidomorpholin-4-ium (PubChem CID 3062986) has the molecular formula C6H12ClNO2 and a molecular weight of 165.62 g/mol. Its IUPAC name is 4-(2-chloroethyl)-4-oxidomorpholin-4-ium.

Molecular Properties

Compound Name4-(2-chloroethyl)-4-oxidomorpholin-4-ium
PubChem CID3062986
Molecular FormulaC6H12ClNO2
Molecular Weight165.62 g/mol
Exact Mass165.06
IUPAC Name4-(2-chloroethyl)-4-oxidomorpholin-4-ium
SMILES[O-][N+]1(CCCl)CCOCC1
InChIInChI=1S/C6H12ClNO2/c7-1-2-8(9)3-5-10-6-4-8/h1-6H2
InChIKeyWOIFESMHYYDDRP-UHFFFAOYSA-N
XLogP0.57
TPSA32.29 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.62
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

Morpholine, 4-(2-chloroethyl)-, hydrochloride (1:1)
CID 77210
4-(2-Chloroethyl)morpholine
CID 76727
4-(2-Chloroethyl)morpholinyl hydrochloride
CID 67408175
4-(2-Chloroethyl)morpholine;hydron;chloride
CID 67037488
4-(2-Chloroethyl)morpholine chloride hydrochloride
CID 129885611
N,N-bis(2-chloroethyl)-2-methoxyethanamine oxide
CID 24847317
4-(2-Chloroethyl)-4-methylmorpholin-4-ium iodide
CID 24194768
4-(2-Chloroethyl)morpholine;dihydrochloride
CID 19911307
2-Chloro-4-ethylmorpholine
CID 20539651
2-Morpholino-2-chlorethane
CID 22226923
4-(2-Chloro-ethyl)-morpholine chloride
CID 43822568
4-(Chloromethoxy)morpholine
CID 58636608

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloroethyl)-4-oxidomorpholin-4-ium?
The IUPAC name of 4-(2-chloroethyl)-4-oxidomorpholin-4-ium (CID 3062986) is 4-(2-chloroethyl)-4-oxidomorpholin-4-ium.
What is the SMILES notation for 4-(2-chloroethyl)-4-oxidomorpholin-4-ium?
The canonical SMILES for 4-(2-chloroethyl)-4-oxidomorpholin-4-ium is [O-][N+]1(CCCl)CCOCC1.
What is the InChIKey of 4-(2-chloroethyl)-4-oxidomorpholin-4-ium?
The InChIKey is WOIFESMHYYDDRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12ClNO2/c7-1-2-8(9)3-5-10-6-4-8/h1-6H2.
What are the key properties of 4-(2-chloroethyl)-4-oxidomorpholin-4-ium?
4-(2-chloroethyl)-4-oxidomorpholin-4-ium has a molecular weight of 165.62 g/mol, XLogP of 0.57, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroethyl)-4-oxidomorpholin-4-ium is sourced from PubChem (CID 3062986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).