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

C5H9NO — CID 13401733

IUPAC1-amino-3-methylbut-3-en-2-one
SMILESC=C(C)C(=O)CN
InChIInChI=1S/C5H9NO/c1-4(2)5(7)3-6/h1,3,6H2,2H3
InChIKeyUYRQGVRKBMIABM-UHFFFAOYSA-N
MW99.13 g/mol
LogP0.09
Rot. Bonds2

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

1-amino-3-methylbut-3-en-2-one (PubChem CID 13401733) has the molecular formula C5H9NO and a molecular weight of 99.13 g/mol. Its IUPAC name is 1-amino-3-methylbut-3-en-2-one.

Molecular Properties

Compound Name1-amino-3-methylbut-3-en-2-one
PubChem CID13401733
Molecular FormulaC5H9NO
Molecular Weight99.13 g/mol
Exact Mass99.07
IUPAC Name1-amino-3-methylbut-3-en-2-one
SMILESC=C(C)C(=O)CN
InChIInChI=1S/C5H9NO/c1-4(2)5(7)3-6/h1,3,6H2,2H3
InChIKeyUYRQGVRKBMIABM-UHFFFAOYSA-N
XLogP0.09
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50099.13
LogP ≤ 50.09
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?
The IUPAC name of 1-amino-3-methylbut-3-en-2-one (CID 13401733) is 1-amino-3-methylbut-3-en-2-one.
What is the SMILES notation for 1-amino-3-methylbut-3-en-2-one?
The canonical SMILES for 1-amino-3-methylbut-3-en-2-one is C=C(C)C(=O)CN.
What is the InChIKey of 1-amino-3-methylbut-3-en-2-one?
The InChIKey is UYRQGVRKBMIABM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO/c1-4(2)5(7)3-6/h1,3,6H2,2H3.
What are the key properties of 1-amino-3-methylbut-3-en-2-one?
1-amino-3-methylbut-3-en-2-one has a molecular weight of 99.13 g/mol, XLogP of 0.09, 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 is sourced from PubChem (CID 13401733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).