3-(but-2-enylamino)cyclobut-3-ene-1,2-dione

C8H9NO2 — CID 56620432

IUPAC3-(but-2-enylamino)cyclobut-3-ene-1,2-dione
SMILESCC=CCNc1cc(=O)c1=O
InChIInChI=1S/C8H9NO2/c1-2-3-4-9-6-5-7(10)8(6)11/h2-3,5,9H,4H2,1H3
InChIKeyDIHFJLWGOQNLML-UHFFFAOYSA-N
MW151.16 g/mol
LogP0.27
Rot. Bonds3

About 3-(but-2-enylamino)cyclobut-3-ene-1,2-dione

3-(but-2-enylamino)cyclobut-3-ene-1,2-dione (PubChem CID 56620432) has the molecular formula C8H9NO2 and a molecular weight of 151.16 g/mol. Its IUPAC name is 3-(but-2-enylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(but-2-enylamino)cyclobut-3-ene-1,2-dione
PubChem CID56620432
Molecular FormulaC8H9NO2
Molecular Weight151.16 g/mol
Exact Mass151.06
IUPAC Name3-(but-2-enylamino)cyclobut-3-ene-1,2-dione
SMILESCC=CCNc1cc(=O)c1=O
InChIInChI=1S/C8H9NO2/c1-2-3-4-9-6-5-7(10)8(6)11/h2-3,5,9H,4H2,1H3
InChIKeyDIHFJLWGOQNLML-UHFFFAOYSA-N
XLogP0.27
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.16
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,4-Bis(ethylamino)cyclobut-3-ene-1,2-dione
CID 2826628
2,5-Bis(allylamino)cyclohexa-2,5-diene-1,4-dione
CID 1859512
3-[(3-Fluoro-3-methylbutan-2-yl)amino]cyclobut-3-ene-1,2-dione
CID 140997528
3-(Methylamino)cyclobut-3-ene-1,2-dione
CID 15723185
m-Ethylamino-o-benzoquinone
CID 129759980
3-(2-Methylpropylamino)cyclobut-3-ene-1,2-dione
CID 11171097
3-(Butylamino)cyclobut-3-ene-1,2-dione
CID 15723186
3-(Propylamino)cyclobut-3-ene-1,2-dione
CID 17768421
3-(Ethylamino)cyclobut-3-ene-1,2-dione
CID 17840675
3-(Hexylamino)cyclobut-3-ene-1,2-dione
CID 20158849
3-[[(E)-but-2-enyl]amino]cyclobut-3-ene-1,2-dione
CID 20158862
3-(3,3-Dimethylbutan-2-ylamino)cyclobut-3-ene-1,2-dione
CID 54097532

Frequently Asked Questions

What is the IUPAC name of 3-(but-2-enylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(but-2-enylamino)cyclobut-3-ene-1,2-dione (CID 56620432) is 3-(but-2-enylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(but-2-enylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(but-2-enylamino)cyclobut-3-ene-1,2-dione is CC=CCNc1cc(=O)c1=O.
What is the InChIKey of 3-(but-2-enylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is DIHFJLWGOQNLML-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2/c1-2-3-4-9-6-5-7(10)8(6)11/h2-3,5,9H,4H2,1H3.
What are the key properties of 3-(but-2-enylamino)cyclobut-3-ene-1,2-dione?
3-(but-2-enylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 151.16 g/mol, XLogP of 0.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(but-2-enylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 56620432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).