1-amino-3-methylbut-3-en-2-one;hydrochloride

C5H10ClNO — CID 13401734

IUPAC1-amino-3-methylbut-3-en-2-one;hydrochloride
SMILESC=C(C)C(=O)CN.Cl
InChIInChI=1S/C5H9NO.ClH/c1-4(2)5(7)3-6;/h1,3,6H2,2H3;1H
InChIKeyWYAMSLBJPQYNMA-UHFFFAOYSA-N
MW135.59 g/mol
LogP0.51
Rot. Bonds2

About 1-amino-3-methylbut-3-en-2-one;hydrochloride

1-amino-3-methylbut-3-en-2-one;hydrochloride (PubChem CID 13401734) has the molecular formula C5H10ClNO and a molecular weight of 135.59 g/mol. Its IUPAC name is 1-amino-3-methylbut-3-en-2-one;hydrochloride.

Molecular Properties

Compound Name1-amino-3-methylbut-3-en-2-one;hydrochloride
PubChem CID13401734
Molecular FormulaC5H10ClNO
Molecular Weight135.59 g/mol
Exact Mass135.05
IUPAC Name1-amino-3-methylbut-3-en-2-one;hydrochloride
SMILESC=C(C)C(=O)CN.Cl
InChIInChI=1S/C5H9NO.ClH/c1-4(2)5(7)3-6;/h1,3,6H2,2H3;1H
InChIKeyWYAMSLBJPQYNMA-UHFFFAOYSA-N
XLogP0.51
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.59
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-methylbut-3-en-2-one;hydrochloride?
The IUPAC name of 1-amino-3-methylbut-3-en-2-one;hydrochloride (CID 13401734) is 1-amino-3-methylbut-3-en-2-one;hydrochloride.
What is the SMILES notation for 1-amino-3-methylbut-3-en-2-one;hydrochloride?
The canonical SMILES for 1-amino-3-methylbut-3-en-2-one;hydrochloride is C=C(C)C(=O)CN.Cl.
What is the InChIKey of 1-amino-3-methylbut-3-en-2-one;hydrochloride?
The InChIKey is WYAMSLBJPQYNMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO.ClH/c1-4(2)5(7)3-6;/h1,3,6H2,2H3;1H.
What are the key properties of 1-amino-3-methylbut-3-en-2-one;hydrochloride?
1-amino-3-methylbut-3-en-2-one;hydrochloride has a molecular weight of 135.59 g/mol, XLogP of 0.51, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-methylbut-3-en-2-one;hydrochloride is sourced from PubChem (CID 13401734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).