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

C6H9N3O2 — CID 88958972

IUPAC3-(aminomethylamino)-4-(methylamino)cyclobut-3-ene-1,2-dione
SMILESCNc1c(NCN)c(=O)c1=O
InChIInChI=1S/C6H9N3O2/c1-8-3-4(9-2-7)6(11)5(3)10/h8-9H,2,7H2,1H3
InChIKeyRUNVQNORDXHPDL-UHFFFAOYSA-N
MW155.16 g/mol
LogP-1.35
Rot. Bonds3

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

3-(aminomethylamino)-4-(methylamino)cyclobut-3-ene-1,2-dione (PubChem CID 88958972) has the molecular formula C6H9N3O2 and a molecular weight of 155.16 g/mol. Its IUPAC name is 3-(aminomethylamino)-4-(methylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(aminomethylamino)-4-(methylamino)cyclobut-3-ene-1,2-dione
PubChem CID88958972
Molecular FormulaC6H9N3O2
Molecular Weight155.16 g/mol
Exact Mass155.07
IUPAC Name3-(aminomethylamino)-4-(methylamino)cyclobut-3-ene-1,2-dione
SMILESCNc1c(NCN)c(=O)c1=O
InChIInChI=1S/C6H9N3O2/c1-8-3-4(9-2-7)6(11)5(3)10/h8-9H,2,7H2,1H3
InChIKeyRUNVQNORDXHPDL-UHFFFAOYSA-N
XLogP-1.35
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.16
LogP ≤ 5-1.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 3-(aminomethylamino)-4-(methylamino)cyclobut-3-ene-1,2-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethylamino)-4-(methylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(aminomethylamino)-4-(methylamino)cyclobut-3-ene-1,2-dione (CID 88958972) is 3-(aminomethylamino)-4-(methylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(aminomethylamino)-4-(methylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(aminomethylamino)-4-(methylamino)cyclobut-3-ene-1,2-dione is CNc1c(NCN)c(=O)c1=O.
What is the InChIKey of 3-(aminomethylamino)-4-(methylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is RUNVQNORDXHPDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O2/c1-8-3-4(9-2-7)6(11)5(3)10/h8-9H,2,7H2,1H3.
What are the key properties of 3-(aminomethylamino)-4-(methylamino)cyclobut-3-ene-1,2-dione?
3-(aminomethylamino)-4-(methylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 155.16 g/mol, XLogP of -1.35, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethylamino)-4-(methylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 88958972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).