3,4-bis(ethylamino)cyclobut-3-ene-1,2-dione

C8H12N2O2 — CID 2826628

IUPAC3,4-bis(ethylamino)cyclobut-3-ene-1,2-dione
SMILESCCNc1c(NCC)c(=O)c1=O
InChIInChI=1S/C8H12N2O2/c1-3-9-5-6(10-4-2)8(12)7(5)11/h9-10H,3-4H2,1-2H3
InChIKeyDXNGYAJSGKOCBQ-UHFFFAOYSA-N
MW168.20 g/mol
LogP0.15
Rot. Bonds4

About 3,4-bis(ethylamino)cyclobut-3-ene-1,2-dione

3,4-bis(ethylamino)cyclobut-3-ene-1,2-dione (PubChem CID 2826628) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is 3,4-bis(ethylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3,4-bis(ethylamino)cyclobut-3-ene-1,2-dione
PubChem CID2826628
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Name3,4-bis(ethylamino)cyclobut-3-ene-1,2-dione
SMILESCCNc1c(NCC)c(=O)c1=O
InChIInChI=1S/C8H12N2O2/c1-3-9-5-6(10-4-2)8(12)7(5)11/h9-10H,3-4H2,1-2H3
InChIKeyDXNGYAJSGKOCBQ-UHFFFAOYSA-N
XLogP0.15
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3,4-bis(ethylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3,4-bis(ethylamino)cyclobut-3-ene-1,2-dione (CID 2826628) is 3,4-bis(ethylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3,4-bis(ethylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3,4-bis(ethylamino)cyclobut-3-ene-1,2-dione is CCNc1c(NCC)c(=O)c1=O.
What is the InChIKey of 3,4-bis(ethylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is DXNGYAJSGKOCBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-3-9-5-6(10-4-2)8(12)7(5)11/h9-10H,3-4H2,1-2H3.
What are the key properties of 3,4-bis(ethylamino)cyclobut-3-ene-1,2-dione?
3,4-bis(ethylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 168.20 g/mol, XLogP of 0.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(ethylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 2826628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).