3,4-bis(methylamino)cyclobut-3-ene-1,2-dione;molecular hydrogen

C6H12N2O2 — CID 163367762

IUPAC3,4-bis(methylamino)cyclobut-3-ene-1,2-dione;molecular hydrogen
SMILESCNc1c(NC)c(=O)c1=O.[H][H].[H][H]
InChIInChI=1S/C6H8N2O2.2H2/c1-7-3-4(8-2)6(10)5(3)9;;/h7-8H,1-2H3;2*1H
InChIKeyIPLCYJJDGATHPF-UHFFFAOYSA-N
MW144.17 g/mol
LogP-0.14
Rot. Bonds2

About 3,4-bis(methylamino)cyclobut-3-ene-1,2-dione;molecular hydrogen

3,4-bis(methylamino)cyclobut-3-ene-1,2-dione;molecular hydrogen (PubChem CID 163367762) has the molecular formula C6H12N2O2 and a molecular weight of 144.17 g/mol. Its IUPAC name is 3,4-bis(methylamino)cyclobut-3-ene-1,2-dione;molecular hydrogen.

Molecular Properties

Compound Name3,4-bis(methylamino)cyclobut-3-ene-1,2-dione;molecular hydrogen
PubChem CID163367762
Molecular FormulaC6H12N2O2
Molecular Weight144.17 g/mol
Exact Mass144.09
IUPAC Name3,4-bis(methylamino)cyclobut-3-ene-1,2-dione;molecular hydrogen
SMILESCNc1c(NC)c(=O)c1=O.[H][H].[H][H]
InChIInChI=1S/C6H8N2O2.2H2/c1-7-3-4(8-2)6(10)5(3)9;;/h7-8H,1-2H3;2*1H
InChIKeyIPLCYJJDGATHPF-UHFFFAOYSA-N
XLogP-0.14
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 5-0.14
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(methylamino)cyclobut-3-ene-1,2-dione;molecular hydrogen?
The IUPAC name of 3,4-bis(methylamino)cyclobut-3-ene-1,2-dione;molecular hydrogen (CID 163367762) is 3,4-bis(methylamino)cyclobut-3-ene-1,2-dione;molecular hydrogen.
What is the SMILES notation for 3,4-bis(methylamino)cyclobut-3-ene-1,2-dione;molecular hydrogen?
The canonical SMILES for 3,4-bis(methylamino)cyclobut-3-ene-1,2-dione;molecular hydrogen is CNc1c(NC)c(=O)c1=O.[H][H].[H][H].
What is the InChIKey of 3,4-bis(methylamino)cyclobut-3-ene-1,2-dione;molecular hydrogen?
The InChIKey is IPLCYJJDGATHPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O2.2H2/c1-7-3-4(8-2)6(10)5(3)9;;/h7-8H,1-2H3;2*1H.
What are the key properties of 3,4-bis(methylamino)cyclobut-3-ene-1,2-dione;molecular hydrogen?
3,4-bis(methylamino)cyclobut-3-ene-1,2-dione;molecular hydrogen has a molecular weight of 144.17 g/mol, XLogP of -0.14, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(methylamino)cyclobut-3-ene-1,2-dione;molecular hydrogen is sourced from PubChem (CID 163367762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).