3-(dimethylamino)-4-(methylamino)cyclobut-3-ene-1,2-dione

C7H10N2O2 — CID 20712504

IUPAC3-(dimethylamino)-4-(methylamino)cyclobut-3-ene-1,2-dione
SMILESCNc1c(N(C)C)c(=O)c1=O
InChIInChI=1S/C7H10N2O2/c1-8-4-5(9(2)3)7(11)6(4)10/h8H,1-3H3
InChIKeySSCOKCRLVJSVJO-UHFFFAOYSA-N
MW154.17 g/mol
LogP-0.61
Rot. Bonds2

About 3-(dimethylamino)-4-(methylamino)cyclobut-3-ene-1,2-dione

3-(dimethylamino)-4-(methylamino)cyclobut-3-ene-1,2-dione (PubChem CID 20712504) has the molecular formula C7H10N2O2 and a molecular weight of 154.17 g/mol. Its IUPAC name is 3-(dimethylamino)-4-(methylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(dimethylamino)-4-(methylamino)cyclobut-3-ene-1,2-dione
PubChem CID20712504
Molecular FormulaC7H10N2O2
Molecular Weight154.17 g/mol
Exact Mass154.07
IUPAC Name3-(dimethylamino)-4-(methylamino)cyclobut-3-ene-1,2-dione
SMILESCNc1c(N(C)C)c(=O)c1=O
InChIInChI=1S/C7H10N2O2/c1-8-4-5(9(2)3)7(11)6(4)10/h8H,1-3H3
InChIKeySSCOKCRLVJSVJO-UHFFFAOYSA-N
XLogP-0.61
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.17
LogP ≤ 5-0.61
H-Bond Donors ≤ 51
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-(dimethylamino)-4-(methylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(dimethylamino)-4-(methylamino)cyclobut-3-ene-1,2-dione (CID 20712504) is 3-(dimethylamino)-4-(methylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(dimethylamino)-4-(methylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(dimethylamino)-4-(methylamino)cyclobut-3-ene-1,2-dione is CNc1c(N(C)C)c(=O)c1=O.
What is the InChIKey of 3-(dimethylamino)-4-(methylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is SSCOKCRLVJSVJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O2/c1-8-4-5(9(2)3)7(11)6(4)10/h8H,1-3H3.
What are the key properties of 3-(dimethylamino)-4-(methylamino)cyclobut-3-ene-1,2-dione?
3-(dimethylamino)-4-(methylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 154.17 g/mol, XLogP of -0.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-4-(methylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 20712504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).