3-(ethenylamino)but-3-en-2-one

C6H9NO — CID 88651543

IUPAC3-(ethenylamino)but-3-en-2-one
SMILESC=CNC(=C)C(C)=O
InChIInChI=1S/C6H9NO/c1-4-7-5(2)6(3)8/h4,7H,1-2H2,3H3
InChIKeyVDMRKFRXJQZCEH-UHFFFAOYSA-N
MW111.14 g/mol
LogP0.82
Rot. Bonds3

About 3-(ethenylamino)but-3-en-2-one

3-(ethenylamino)but-3-en-2-one (PubChem CID 88651543) has the molecular formula C6H9NO and a molecular weight of 111.14 g/mol. Its IUPAC name is 3-(ethenylamino)but-3-en-2-one.

Molecular Properties

Compound Name3-(ethenylamino)but-3-en-2-one
PubChem CID88651543
Molecular FormulaC6H9NO
Molecular Weight111.14 g/mol
Exact Mass111.07
IUPAC Name3-(ethenylamino)but-3-en-2-one
SMILESC=CNC(=C)C(C)=O
InChIInChI=1S/C6H9NO/c1-4-7-5(2)6(3)8/h4,7H,1-2H2,3H3
InChIKeyVDMRKFRXJQZCEH-UHFFFAOYSA-N
XLogP0.82
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.14
LogP ≤ 50.82
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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Related Compounds

3-(Methylamino)but-3-en-2-one
CID 20802483
3-Aminopyrrolinone
CID 129795814
(Z)-4-amino-3-(difluoromethylamino)but-3-en-2-one
CID 170238984
3H-Pyrrol-3-one, 1,2-dihydro-2-methylene-
CID 11040630
Dimethylaminomethylene-2-pyrrolin-4-one
CID 129780161
1-(1,4-Dihydropyrazin-2-yl)ethanone
CID 53350347
4-(Dimethylamino)-3-(methylamino)but-3-en-2-one
CID 535693
3-Buten-2-one, 4-(dimethylamino)-3-(methylamino)-
CID 5362980
(E)-4-(dimethylamino)-3-(methylamino)but-3-en-2-one
CID 177484186
2-(Methylamino)pent-1-en-3-one
CID 58364258
1-(Methylamino)but-3-en-2-one
CID 58841828
3-(Methylamino)pyridin-4-OL
CID 68044645

Frequently Asked Questions

What is the IUPAC name of 3-(ethenylamino)but-3-en-2-one?
The IUPAC name of 3-(ethenylamino)but-3-en-2-one (CID 88651543) is 3-(ethenylamino)but-3-en-2-one.
What is the SMILES notation for 3-(ethenylamino)but-3-en-2-one?
The canonical SMILES for 3-(ethenylamino)but-3-en-2-one is C=CNC(=C)C(C)=O.
What is the InChIKey of 3-(ethenylamino)but-3-en-2-one?
The InChIKey is VDMRKFRXJQZCEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO/c1-4-7-5(2)6(3)8/h4,7H,1-2H2,3H3.
What are the key properties of 3-(ethenylamino)but-3-en-2-one?
3-(ethenylamino)but-3-en-2-one has a molecular weight of 111.14 g/mol, XLogP of 0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethenylamino)but-3-en-2-one is sourced from PubChem (CID 88651543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).