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

C5H5IN2O2 — CID 146700183

IUPAC3-(iodoamino)-4-(methylamino)cyclobut-3-ene-1,2-dione
SMILESCNc1c(NI)c(=O)c1=O
InChIInChI=1S/C5H5IN2O2/c1-7-2-3(8-6)5(10)4(2)9/h7-8H,1H3
InChIKeyQTHRKJMJLLFMHY-UHFFFAOYSA-N
MW252.01 g/mol
LogP0.09
Rot. Bonds2

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

3-(iodoamino)-4-(methylamino)cyclobut-3-ene-1,2-dione (PubChem CID 146700183) has the molecular formula C5H5IN2O2 and a molecular weight of 252.01 g/mol. Its IUPAC name is 3-(iodoamino)-4-(methylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(iodoamino)-4-(methylamino)cyclobut-3-ene-1,2-dione
PubChem CID146700183
Molecular FormulaC5H5IN2O2
Molecular Weight252.01 g/mol
Exact Mass251.94
IUPAC Name3-(iodoamino)-4-(methylamino)cyclobut-3-ene-1,2-dione
SMILESCNc1c(NI)c(=O)c1=O
InChIInChI=1S/C5H5IN2O2/c1-7-2-3(8-6)5(10)4(2)9/h7-8H,1H3
InChIKeyQTHRKJMJLLFMHY-UHFFFAOYSA-N
XLogP0.09
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.01
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(iodoamino)-4-(methylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(iodoamino)-4-(methylamino)cyclobut-3-ene-1,2-dione (CID 146700183) is 3-(iodoamino)-4-(methylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(iodoamino)-4-(methylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(iodoamino)-4-(methylamino)cyclobut-3-ene-1,2-dione is CNc1c(NI)c(=O)c1=O.
What is the InChIKey of 3-(iodoamino)-4-(methylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is QTHRKJMJLLFMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5IN2O2/c1-7-2-3(8-6)5(10)4(2)9/h7-8H,1H3.
What are the key properties of 3-(iodoamino)-4-(methylamino)cyclobut-3-ene-1,2-dione?
3-(iodoamino)-4-(methylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 252.01 g/mol, XLogP of 0.09, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(iodoamino)-4-(methylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 146700183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).