3-(methylamino)cyclobut-3-ene-1,2-dione

C5H5NO2 — CID 15723185

IUPAC3-(methylamino)cyclobut-3-ene-1,2-dione
SMILESCNc1cc(=O)c1=O
InChIInChI=1S/C5H5NO2/c1-6-3-2-4(7)5(3)8/h2,6H,1H3
InChIKeyYMCHTFKCKKRRGC-UHFFFAOYSA-N
MW111.10 g/mol
LogP-0.68
Rot. Bonds1

About 3-(methylamino)cyclobut-3-ene-1,2-dione

3-(methylamino)cyclobut-3-ene-1,2-dione (PubChem CID 15723185) has the molecular formula C5H5NO2 and a molecular weight of 111.10 g/mol. Its IUPAC name is 3-(methylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(methylamino)cyclobut-3-ene-1,2-dione
PubChem CID15723185
Molecular FormulaC5H5NO2
Molecular Weight111.10 g/mol
Exact Mass111.03
IUPAC Name3-(methylamino)cyclobut-3-ene-1,2-dione
SMILESCNc1cc(=O)c1=O
InChIInChI=1S/C5H5NO2/c1-6-3-2-4(7)5(3)8/h2,6H,1H3
InChIKeyYMCHTFKCKKRRGC-UHFFFAOYSA-N
XLogP-0.68
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.10
LogP ≤ 5-0.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(methylamino)cyclobut-3-ene-1,2-dione (CID 15723185) is 3-(methylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(methylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(methylamino)cyclobut-3-ene-1,2-dione is CNc1cc(=O)c1=O.
What is the InChIKey of 3-(methylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is YMCHTFKCKKRRGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5NO2/c1-6-3-2-4(7)5(3)8/h2,6H,1H3.
What are the key properties of 3-(methylamino)cyclobut-3-ene-1,2-dione?
3-(methylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 111.10 g/mol, XLogP of -0.68, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 15723185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).