(3-chlorooxiran-2-yl)methyl-trimethylazanium chloride

C6H13Cl2NO — CID 141264984

IUPAC(3-chlorooxiran-2-yl)methyl-trimethylazanium chloride
SMILESC[N+](C)(C)CC1OC1Cl.[Cl-]
InChIInChI=1S/C6H13ClNO.ClH/c1-8(2,3)4-5-6(7)9-5;/h5-6H,4H2,1-3H3;1H/q+1;/p-1
InChIKeyHQRGFFIJLFXMGZ-UHFFFAOYSA-M
MW186.08 g/mol
LogP-2.34
Rot. Bonds2

About (3-chlorooxiran-2-yl)methyl-trimethylazanium chloride

(3-chlorooxiran-2-yl)methyl-trimethylazanium chloride (PubChem CID 141264984) has the molecular formula C6H13Cl2NO and a molecular weight of 186.08 g/mol. Its IUPAC name is (3-chlorooxiran-2-yl)methyl-trimethylazanium chloride.

Molecular Properties

Compound Name(3-chlorooxiran-2-yl)methyl-trimethylazanium chloride
PubChem CID141264984
Molecular FormulaC6H13Cl2NO
Molecular Weight186.08 g/mol
Exact Mass185.04
IUPAC Name(3-chlorooxiran-2-yl)methyl-trimethylazanium chloride
SMILESC[N+](C)(C)CC1OC1Cl.[Cl-]
InChIInChI=1S/C6H13ClNO.ClH/c1-8(2,3)4-5-6(7)9-5;/h5-6H,4H2,1-3H3;1H/q+1;/p-1
InChIKeyHQRGFFIJLFXMGZ-UHFFFAOYSA-M
XLogP-2.34
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.08
LogP ≤ 5-2.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3-hydroxyoxiran-2-yl)methyl-trimethylazanium chloride
CID 175165220
trimethyl-[(3-propyloxiran-2-yl)methyl]azanium
CID 22750416
[(2S,3S,5S)-3-hydroxy-5-methyloxolan-2-yl]methyl-trimethylazanium
CID 102138015
trimethyl-[[(2R,3S)-3-methyl-1,4-dioxan-2-yl]methyl]azanium
CID 118723725
4,5-dichloro-2-methyl-1,3-dioxolane
CID 54239715
[(2S,4R,5S)-4-hydroxy-5-methyloxolan-2-yl]methyl-trimethylazanium;chloride;hydrate
CID 142409793
trimethyl(oxiran-2-ylmethyl)azanium;hydrate
CID 174817905
trimethyl-[(5-methyloxolan-2-yl)methyl]azanium bromide
CID 23273617
propan-2-ol;trimethyl(oxiran-2-ylmethyl)azanium;chloride
CID 175186062
[(2S,4R,5S)-4-hydroxy-5-methyloxolan-2-yl]methyl-trimethylazanium
CID 9308
(2R,3S,4R,5R)-2-chloro-5-(hydroxymethyl)oxolane-3,4-diol
CID 56990927
(2R,3R,4R,5R)-2-chloro-5-(hydroxymethyl)oxolane-3,4-diol
CID 70382401

Frequently Asked Questions

What is the IUPAC name of (3-chlorooxiran-2-yl)methyl-trimethylazanium chloride?
The IUPAC name of (3-chlorooxiran-2-yl)methyl-trimethylazanium chloride (CID 141264984) is (3-chlorooxiran-2-yl)methyl-trimethylazanium chloride.
What is the SMILES notation for (3-chlorooxiran-2-yl)methyl-trimethylazanium chloride?
The canonical SMILES for (3-chlorooxiran-2-yl)methyl-trimethylazanium chloride is C[N+](C)(C)CC1OC1Cl.[Cl-].
What is the InChIKey of (3-chlorooxiran-2-yl)methyl-trimethylazanium chloride?
The InChIKey is HQRGFFIJLFXMGZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H13ClNO.ClH/c1-8(2,3)4-5-6(7)9-5;/h5-6H,4H2,1-3H3;1H/q+1;/p-1.
What are the key properties of (3-chlorooxiran-2-yl)methyl-trimethylazanium chloride?
(3-chlorooxiran-2-yl)methyl-trimethylazanium chloride has a molecular weight of 186.08 g/mol, XLogP of -2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorooxiran-2-yl)methyl-trimethylazanium chloride is sourced from PubChem (CID 141264984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).