3-methyl-4-[2-(methylamino)ethylamino]cyclobut-3-ene-1,2-dione

C8H12N2O2 — CID 59698564

IUPAC3-methyl-4-[2-(methylamino)ethylamino]cyclobut-3-ene-1,2-dione
SMILESCNCCNc1c(C)c(=O)c1=O
InChIInChI=1S/C8H12N2O2/c1-5-6(8(12)7(5)11)10-4-3-9-2/h9-10H,3-4H2,1-2H3
InChIKeyPKYJPDLFBOQMHA-UHFFFAOYSA-N
MW168.20 g/mol
LogP-0.78
Rot. Bonds4

About 3-methyl-4-[2-(methylamino)ethylamino]cyclobut-3-ene-1,2-dione

3-methyl-4-[2-(methylamino)ethylamino]cyclobut-3-ene-1,2-dione (PubChem CID 59698564) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is 3-methyl-4-[2-(methylamino)ethylamino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-methyl-4-[2-(methylamino)ethylamino]cyclobut-3-ene-1,2-dione
PubChem CID59698564
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Name3-methyl-4-[2-(methylamino)ethylamino]cyclobut-3-ene-1,2-dione
SMILESCNCCNc1c(C)c(=O)c1=O
InChIInChI=1S/C8H12N2O2/c1-5-6(8(12)7(5)11)10-4-3-9-2/h9-10H,3-4H2,1-2H3
InChIKeyPKYJPDLFBOQMHA-UHFFFAOYSA-N
XLogP-0.78
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 ≤ 5-0.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[2-(methylamino)ethylamino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-methyl-4-[2-(methylamino)ethylamino]cyclobut-3-ene-1,2-dione (CID 59698564) is 3-methyl-4-[2-(methylamino)ethylamino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-methyl-4-[2-(methylamino)ethylamino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-methyl-4-[2-(methylamino)ethylamino]cyclobut-3-ene-1,2-dione is CNCCNc1c(C)c(=O)c1=O.
What is the InChIKey of 3-methyl-4-[2-(methylamino)ethylamino]cyclobut-3-ene-1,2-dione?
The InChIKey is PKYJPDLFBOQMHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-5-6(8(12)7(5)11)10-4-3-9-2/h9-10H,3-4H2,1-2H3.
What are the key properties of 3-methyl-4-[2-(methylamino)ethylamino]cyclobut-3-ene-1,2-dione?
3-methyl-4-[2-(methylamino)ethylamino]cyclobut-3-ene-1,2-dione has a molecular weight of 168.20 g/mol, XLogP of -0.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[2-(methylamino)ethylamino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 59698564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).