azane;2-methyl-1-(oxiran-2-yl)prop-2-en-1-one;hydrochloride

C6H12ClNO2 — CID 174999887

IUPACazane;2-methyl-1-(oxiran-2-yl)prop-2-en-1-one;hydrochloride
SMILESC=C(C)C(=O)C1CO1.Cl.N
InChIInChI=1S/C6H8O2.ClH.H3N/c1-4(2)6(7)5-3-8-5;;/h5H,1,3H2,2H3;1H;1H3
InChIKeyUVHDVZZLQJLDLJ-UHFFFAOYSA-N
MW165.62 g/mol
LogP1.11
Rot. Bonds2

About azane;2-methyl-1-(oxiran-2-yl)prop-2-en-1-one;hydrochloride

azane;2-methyl-1-(oxiran-2-yl)prop-2-en-1-one;hydrochloride (PubChem CID 174999887) has the molecular formula C6H12ClNO2 and a molecular weight of 165.62 g/mol. Its IUPAC name is azane;2-methyl-1-(oxiran-2-yl)prop-2-en-1-one;hydrochloride.

Molecular Properties

Compound Nameazane;2-methyl-1-(oxiran-2-yl)prop-2-en-1-one;hydrochloride
PubChem CID174999887
Molecular FormulaC6H12ClNO2
Molecular Weight165.62 g/mol
Exact Mass165.06
IUPAC Nameazane;2-methyl-1-(oxiran-2-yl)prop-2-en-1-one;hydrochloride
SMILESC=C(C)C(=O)C1CO1.Cl.N
InChIInChI=1S/C6H8O2.ClH.H3N/c1-4(2)6(7)5-3-8-5;;/h5H,1,3H2,2H3;1H;1H3
InChIKeyUVHDVZZLQJLDLJ-UHFFFAOYSA-N
XLogP1.11
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.62
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of azane;2-methyl-1-(oxiran-2-yl)prop-2-en-1-one;hydrochloride?
The IUPAC name of azane;2-methyl-1-(oxiran-2-yl)prop-2-en-1-one;hydrochloride (CID 174999887) is azane;2-methyl-1-(oxiran-2-yl)prop-2-en-1-one;hydrochloride.
What is the SMILES notation for azane;2-methyl-1-(oxiran-2-yl)prop-2-en-1-one;hydrochloride?
The canonical SMILES for azane;2-methyl-1-(oxiran-2-yl)prop-2-en-1-one;hydrochloride is C=C(C)C(=O)C1CO1.Cl.N.
What is the InChIKey of azane;2-methyl-1-(oxiran-2-yl)prop-2-en-1-one;hydrochloride?
The InChIKey is UVHDVZZLQJLDLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O2.ClH.H3N/c1-4(2)6(7)5-3-8-5;;/h5H,1,3H2,2H3;1H;1H3.
What are the key properties of azane;2-methyl-1-(oxiran-2-yl)prop-2-en-1-one;hydrochloride?
azane;2-methyl-1-(oxiran-2-yl)prop-2-en-1-one;hydrochloride has a molecular weight of 165.62 g/mol, XLogP of 1.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azane;2-methyl-1-(oxiran-2-yl)prop-2-en-1-one;hydrochloride is sourced from PubChem (CID 174999887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).