2-(2-chloroacetyl)oxypropyl-trimethylazanium chloride

C8H17Cl2NO2 — CID 172729134

IUPAC2-(2-chloroacetyl)oxypropyl-trimethylazanium chloride
SMILESCC(C[N+](C)(C)C)OC(=O)CCl.[Cl-]
InChIInChI=1S/C8H17ClNO2.ClH/c1-7(6-10(2,3)4)12-8(11)5-9;/h7H,5-6H2,1-4H3;1H/q+1;/p-1
InChIKeyHOBWAIDRFVIIAT-UHFFFAOYSA-M
MW230.13 g/mol
LogP-2.13
Rot. Bonds4

About 2-(2-chloroacetyl)oxypropyl-trimethylazanium chloride

2-(2-chloroacetyl)oxypropyl-trimethylazanium chloride (PubChem CID 172729134) has the molecular formula C8H17Cl2NO2 and a molecular weight of 230.13 g/mol. Its IUPAC name is 2-(2-chloroacetyl)oxypropyl-trimethylazanium chloride.

Molecular Properties

Compound Name2-(2-chloroacetyl)oxypropyl-trimethylazanium chloride
PubChem CID172729134
Molecular FormulaC8H17Cl2NO2
Molecular Weight230.13 g/mol
Exact Mass229.06
IUPAC Name2-(2-chloroacetyl)oxypropyl-trimethylazanium chloride
SMILESCC(C[N+](C)(C)C)OC(=O)CCl.[Cl-]
InChIInChI=1S/C8H17ClNO2.ClH/c1-7(6-10(2,3)4)12-8(11)5-9;/h7H,5-6H2,1-4H3;1H/q+1;/p-1
InChIKeyHOBWAIDRFVIIAT-UHFFFAOYSA-M
XLogP-2.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.13
LogP ≤ 5-2.13
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

[(2S)-2-carbamoyloxypropyl]-trimethylazanium chloride
CID 45266828
4-chlorobutan-2-yl 2-chloroacetate
CID 11521199
1-cyanopropan-2-yl 2-chloroacetate
CID 14815419
2-[2-[2-(2-chloroacetyl)oxypropoxy]propoxy]propyl 2-chloroacetate
CID 118067128
trimethyl-[2-[2-[1-(trimethylazaniumyl)propan-2-yloxycarbonyl]benzoyl]oxypropyl]azanium diiodide
CID 24833497
[(2R)-2-(2,2-diphenylacetyl)oxypropyl]-trimethylazanium
CID 846538
(2-chloroacetyl) 2-chloroacetate
CID 10946
butan-2-yl 4-chloro-3-oxobutanoate
CID 21149625
1-chloropropan-2-yl 2-fluoroacetate
CID 55303373
1,2,2-trichloroethyl 2-chloroacetate
CID 87348134
trimethyl-[2-(1-phenylcyclopentanecarbonyl)oxypropyl]azanium iodide
CID 44660686
[(2R)-1-chloro-3,3-dimethylbutan-2-yl] 2-chloroacetate
CID 10976792

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroacetyl)oxypropyl-trimethylazanium chloride?
The IUPAC name of 2-(2-chloroacetyl)oxypropyl-trimethylazanium chloride (CID 172729134) is 2-(2-chloroacetyl)oxypropyl-trimethylazanium chloride.
What is the SMILES notation for 2-(2-chloroacetyl)oxypropyl-trimethylazanium chloride?
The canonical SMILES for 2-(2-chloroacetyl)oxypropyl-trimethylazanium chloride is CC(C[N+](C)(C)C)OC(=O)CCl.[Cl-].
What is the InChIKey of 2-(2-chloroacetyl)oxypropyl-trimethylazanium chloride?
The InChIKey is HOBWAIDRFVIIAT-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H17ClNO2.ClH/c1-7(6-10(2,3)4)12-8(11)5-9;/h7H,5-6H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 2-(2-chloroacetyl)oxypropyl-trimethylazanium chloride?
2-(2-chloroacetyl)oxypropyl-trimethylazanium chloride has a molecular weight of 230.13 g/mol, XLogP of -2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroacetyl)oxypropyl-trimethylazanium chloride is sourced from PubChem (CID 172729134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).