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

C6H6N2O2 — CID 163764301

IUPAC3-amino-4-(ethylideneamino)cyclobut-3-ene-1,2-dione
SMILESC/C=N/c1c(N)c(=O)c1=O
InChIInChI=1S/C6H6N2O2/c1-2-8-4-3(7)5(9)6(4)10/h2H,7H2,1H3/b8-2+
InChIKeyMAXJTJDEZFTWID-KRXBUXKQSA-N
MW138.13 g/mol
LogP-0.41
Rot. Bonds1

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

3-amino-4-(ethylideneamino)cyclobut-3-ene-1,2-dione (PubChem CID 163764301) has the molecular formula C6H6N2O2 and a molecular weight of 138.13 g/mol. Its IUPAC name is 3-amino-4-(ethylideneamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-amino-4-(ethylideneamino)cyclobut-3-ene-1,2-dione
PubChem CID163764301
Molecular FormulaC6H6N2O2
Molecular Weight138.13 g/mol
Exact Mass138.04
IUPAC Name3-amino-4-(ethylideneamino)cyclobut-3-ene-1,2-dione
SMILESC/C=N/c1c(N)c(=O)c1=O
InChIInChI=1S/C6H6N2O2/c1-2-8-4-3(7)5(9)6(4)10/h2H,7H2,1H3/b8-2+
InChIKeyMAXJTJDEZFTWID-KRXBUXKQSA-N
XLogP-0.41
TPSA72.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.13
LogP ≤ 5-0.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(ethylideneamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-amino-4-(ethylideneamino)cyclobut-3-ene-1,2-dione (CID 163764301) is 3-amino-4-(ethylideneamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-amino-4-(ethylideneamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-amino-4-(ethylideneamino)cyclobut-3-ene-1,2-dione is C/C=N/c1c(N)c(=O)c1=O.
What is the InChIKey of 3-amino-4-(ethylideneamino)cyclobut-3-ene-1,2-dione?
The InChIKey is MAXJTJDEZFTWID-KRXBUXKQSA-N. The full InChI is InChI=1S/C6H6N2O2/c1-2-8-4-3(7)5(9)6(4)10/h2H,7H2,1H3/b8-2+.
What are the key properties of 3-amino-4-(ethylideneamino)cyclobut-3-ene-1,2-dione?
3-amino-4-(ethylideneamino)cyclobut-3-ene-1,2-dione has a molecular weight of 138.13 g/mol, XLogP of -0.41, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(ethylideneamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 163764301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).