chloroethane;prop-2-enoate;trimethylazanium

C8H18ClNO2 — CID 146313295

IUPACchloroethane;prop-2-enoate;trimethylazanium
SMILESC=CC(=O)[O-].CCCl.C[NH+](C)C
InChIInChI=1S/C3H9N.C3H4O2.C2H5Cl/c1-4(2)3;1-2-3(4)5;1-2-3/h1-3H3;2H,1H2,(H,4,5);2H2,1H3
InChIKeyBSJCLDZFOZQKIV-UHFFFAOYSA-N
MW195.69 g/mol
LogP-1.07
Rot. Bonds1

About chloroethane;prop-2-enoate;trimethylazanium

chloroethane;prop-2-enoate;trimethylazanium (PubChem CID 146313295) has the molecular formula C8H18ClNO2 and a molecular weight of 195.69 g/mol. Its IUPAC name is chloroethane;prop-2-enoate;trimethylazanium.

Molecular Properties

Compound Namechloroethane;prop-2-enoate;trimethylazanium
PubChem CID146313295
Molecular FormulaC8H18ClNO2
Molecular Weight195.69 g/mol
Exact Mass195.10
IUPAC Namechloroethane;prop-2-enoate;trimethylazanium
SMILESC=CC(=O)[O-].CCCl.C[NH+](C)C
InChIInChI=1S/C3H9N.C3H4O2.C2H5Cl/c1-4(2)3;1-2-3(4)5;1-2-3/h1-3H3;2H,1H2,(H,4,5);2H2,1H3
InChIKeyBSJCLDZFOZQKIV-UHFFFAOYSA-N
XLogP-1.07
TPSA44.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.69
LogP ≤ 5-1.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of chloroethane;prop-2-enoate;trimethylazanium?
The IUPAC name of chloroethane;prop-2-enoate;trimethylazanium (CID 146313295) is chloroethane;prop-2-enoate;trimethylazanium.
What is the SMILES notation for chloroethane;prop-2-enoate;trimethylazanium?
The canonical SMILES for chloroethane;prop-2-enoate;trimethylazanium is C=CC(=O)[O-].CCCl.C[NH+](C)C.
What is the InChIKey of chloroethane;prop-2-enoate;trimethylazanium?
The InChIKey is BSJCLDZFOZQKIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H9N.C3H4O2.C2H5Cl/c1-4(2)3;1-2-3(4)5;1-2-3/h1-3H3;2H,1H2,(H,4,5);2H2,1H3.
What are the key properties of chloroethane;prop-2-enoate;trimethylazanium?
chloroethane;prop-2-enoate;trimethylazanium has a molecular weight of 195.69 g/mol, XLogP of -1.07, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for chloroethane;prop-2-enoate;trimethylazanium is sourced from PubChem (CID 146313295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).