1-(prop-2-enylamino)but-3-yn-2-one

C7H9NO — CID 116589784

IUPAC1-(prop-2-enylamino)but-3-yn-2-one
SMILESC#CC(=O)CNCC=C
InChIInChI=1S/C7H9NO/c1-3-5-8-6-7(9)4-2/h2-3,8H,1,5-6H2
InChIKeyTVGDYDJSHYBJJF-UHFFFAOYSA-N
MW123.15 g/mol
LogP-0.04
Rot. Bonds4

About 1-(prop-2-enylamino)but-3-yn-2-one

1-(prop-2-enylamino)but-3-yn-2-one (PubChem CID 116589784) has the molecular formula C7H9NO and a molecular weight of 123.15 g/mol. Its IUPAC name is 1-(prop-2-enylamino)but-3-yn-2-one.

Molecular Properties

Compound Name1-(prop-2-enylamino)but-3-yn-2-one
PubChem CID116589784
Molecular FormulaC7H9NO
Molecular Weight123.15 g/mol
Exact Mass123.07
IUPAC Name1-(prop-2-enylamino)but-3-yn-2-one
SMILESC#CC(=O)CNCC=C
InChIInChI=1S/C7H9NO/c1-3-5-8-6-7(9)4-2/h2-3,8H,1,5-6H2
InChIKeyTVGDYDJSHYBJJF-UHFFFAOYSA-N
XLogP-0.04
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.15
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-(prop-2-enylamino)but-3-yn-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

non-8-en-1-yn-3-one
CID 86129011
1-(2,2,2-trifluoroethylamino)but-3-yn-2-one
CID 116588610
3-(prop-2-enylamino)prop-1-en-2-ol;hydrochloride
CID 173396788
N,N-diethyl-2-(prop-2-enylamino)acetamide
CID 28563292
1-(4-methylcyclohexyl)-2-(prop-2-enylamino)ethanone
CID 116589884
2-[carboxymethyl-[2-(prop-2-enylamino)acetyl]amino]acetic acid
CID 79279874
N-prop-2-enylprop-2-en-1-amine;dihydrochloride
CID 23073046
N-prop-2-enylprop-2-en-1-amine;hydrofluoride
CID 86146928
N-ethyl-2-(prop-2-enylamino)-N-propylacetamide
CID 79286208
2-(prop-2-enylamino)acetic acid;pyrimidine
CID 67804683
N-cyclopentyl-2-(prop-2-enylamino)acetamide
CID 28563506
(2R)-2-[[2-(prop-2-enylamino)acetyl]amino]propanoic acid
CID 79278714

Frequently Asked Questions

What is the IUPAC name of 1-(prop-2-enylamino)but-3-yn-2-one?
The IUPAC name of 1-(prop-2-enylamino)but-3-yn-2-one (CID 116589784) is 1-(prop-2-enylamino)but-3-yn-2-one.
What is the SMILES notation for 1-(prop-2-enylamino)but-3-yn-2-one?
The canonical SMILES for 1-(prop-2-enylamino)but-3-yn-2-one is C#CC(=O)CNCC=C.
What is the InChIKey of 1-(prop-2-enylamino)but-3-yn-2-one?
The InChIKey is TVGDYDJSHYBJJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO/c1-3-5-8-6-7(9)4-2/h2-3,8H,1,5-6H2.
What are the key properties of 1-(prop-2-enylamino)but-3-yn-2-one?
1-(prop-2-enylamino)but-3-yn-2-one has a molecular weight of 123.15 g/mol, XLogP of -0.04, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(prop-2-enylamino)but-3-yn-2-one is sourced from PubChem (CID 116589784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).