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

C5H6N2O2 — CID 15273878

IUPAC3-amino-4-(methylamino)cyclobut-3-ene-1,2-dione
SMILESCNc1c(N)c(=O)c1=O
InChIInChI=1S/C5H6N2O2/c1-7-3-2(6)4(8)5(3)9/h7H,6H2,1H3
InChIKeyOLOCPECNTOMOGD-UHFFFAOYSA-N
MW126.11 g/mol
LogP-1.09
Rot. Bonds1

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

3-amino-4-(methylamino)cyclobut-3-ene-1,2-dione (PubChem CID 15273878) has the molecular formula C5H6N2O2 and a molecular weight of 126.11 g/mol. Its IUPAC name is 3-amino-4-(methylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-amino-4-(methylamino)cyclobut-3-ene-1,2-dione
PubChem CID15273878
Molecular FormulaC5H6N2O2
Molecular Weight126.11 g/mol
Exact Mass126.04
IUPAC Name3-amino-4-(methylamino)cyclobut-3-ene-1,2-dione
SMILESCNc1c(N)c(=O)c1=O
InChIInChI=1S/C5H6N2O2/c1-7-3-2(6)4(8)5(3)9/h7H,6H2,1H3
InChIKeyOLOCPECNTOMOGD-UHFFFAOYSA-N
XLogP-1.09
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.11
LogP ≤ 5-1.09
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-amino-4-(methylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-amino-4-(methylamino)cyclobut-3-ene-1,2-dione (CID 15273878) is 3-amino-4-(methylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-amino-4-(methylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-amino-4-(methylamino)cyclobut-3-ene-1,2-dione is CNc1c(N)c(=O)c1=O.
What is the InChIKey of 3-amino-4-(methylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is OLOCPECNTOMOGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O2/c1-7-3-2(6)4(8)5(3)9/h7H,6H2,1H3.
What are the key properties of 3-amino-4-(methylamino)cyclobut-3-ene-1,2-dione?
3-amino-4-(methylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 126.11 g/mol, XLogP of -1.09, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(methylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 15273878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).