(1,1-dichloro-2-oxoethyl)-trimethylazanium

C5H10Cl2NO+ — CID 22401245

IUPAC(1,1-dichloro-2-oxoethyl)-trimethylazanium
SMILESC[N+](C)(C)C(Cl)(Cl)C=O
InChIInChI=1S/C5H10Cl2NO/c1-8(2,3)5(6,7)4-9/h4H,1-3H3/q+1
InChIKeyOOXOSBIGNZVFMN-UHFFFAOYSA-N
MW171.05 g/mol
LogP1.02
Rot. Bonds2

About (1,1-dichloro-2-oxoethyl)-trimethylazanium

(1,1-dichloro-2-oxoethyl)-trimethylazanium (PubChem CID 22401245) has the molecular formula C5H10Cl2NO+ and a molecular weight of 171.05 g/mol. Its IUPAC name is (1,1-dichloro-2-oxoethyl)-trimethylazanium.

Molecular Properties

Compound Name(1,1-dichloro-2-oxoethyl)-trimethylazanium
PubChem CID22401245
Molecular FormulaC5H10Cl2NO+
Molecular Weight171.05 g/mol
Exact Mass170.01
IUPAC Name(1,1-dichloro-2-oxoethyl)-trimethylazanium
SMILESC[N+](C)(C)C(Cl)(Cl)C=O
InChIInChI=1S/C5H10Cl2NO/c1-8(2,3)5(6,7)4-9/h4H,1-3H3/q+1
InChIKeyOOXOSBIGNZVFMN-UHFFFAOYSA-N
XLogP1.02
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.05
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

CID 88532810
CID 88532810
trimethyl(trichloromethyl)azanium bromide
CID 174952427
CID 172712247
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CID 87149125
CID 172860524
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silylsilane;hexakis(2,2,2-trichloroacetaldehyde)
CID 173161358
propan-2-olate;2,2,2-trichloroacetaldehyde
CID 86737204
2-bromo-2-chloropropanedial
CID 130025168
benzene;2,2,2-trichloroacetaldehyde
CID 87588357
2-chloro-2-methylbutanal
CID 13199209
2,2,3,3-tetraethylbutanedial
CID 154181619
alumane;2,2-dimethylpropanal
CID 173462477

Frequently Asked Questions

What is the IUPAC name of (1,1-dichloro-2-oxoethyl)-trimethylazanium?
The IUPAC name of (1,1-dichloro-2-oxoethyl)-trimethylazanium (CID 22401245) is (1,1-dichloro-2-oxoethyl)-trimethylazanium.
What is the SMILES notation for (1,1-dichloro-2-oxoethyl)-trimethylazanium?
The canonical SMILES for (1,1-dichloro-2-oxoethyl)-trimethylazanium is C[N+](C)(C)C(Cl)(Cl)C=O.
What is the InChIKey of (1,1-dichloro-2-oxoethyl)-trimethylazanium?
The InChIKey is OOXOSBIGNZVFMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10Cl2NO/c1-8(2,3)5(6,7)4-9/h4H,1-3H3/q+1.
What are the key properties of (1,1-dichloro-2-oxoethyl)-trimethylazanium?
(1,1-dichloro-2-oxoethyl)-trimethylazanium has a molecular weight of 171.05 g/mol, XLogP of 1.02, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dichloro-2-oxoethyl)-trimethylazanium is sourced from PubChem (CID 22401245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).