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

C11H9FN2O2 — CID 142659090

IUPAC3-amino-4-[(4-fluorophenyl)methylamino]cyclobut-3-ene-1,2-dione
SMILESNc1c(NCc2ccc(F)cc2)c(=O)c1=O
InChIInChI=1S/C11H9FN2O2/c12-7-3-1-6(2-4-7)5-14-9-8(13)10(15)11(9)16/h1-4,14H,5,13H2
InChIKeyXMPAEGCMNNDTNA-UHFFFAOYSA-N
MW220.20 g/mol
LogP0.62
Rot. Bonds3

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

3-amino-4-[(4-fluorophenyl)methylamino]cyclobut-3-ene-1,2-dione (PubChem CID 142659090) has the molecular formula C11H9FN2O2 and a molecular weight of 220.20 g/mol. Its IUPAC name is 3-amino-4-[(4-fluorophenyl)methylamino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-amino-4-[(4-fluorophenyl)methylamino]cyclobut-3-ene-1,2-dione
PubChem CID142659090
Molecular FormulaC11H9FN2O2
Molecular Weight220.20 g/mol
Exact Mass220.06
IUPAC Name3-amino-4-[(4-fluorophenyl)methylamino]cyclobut-3-ene-1,2-dione
SMILESNc1c(NCc2ccc(F)cc2)c(=O)c1=O
InChIInChI=1S/C11H9FN2O2/c12-7-3-1-6(2-4-7)5-14-9-8(13)10(15)11(9)16/h1-4,14H,5,13H2
InChIKeyXMPAEGCMNNDTNA-UHFFFAOYSA-N
XLogP0.62
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.20
LogP ≤ 50.62
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-[(4-fluorophenyl)methylamino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-amino-4-[(4-fluorophenyl)methylamino]cyclobut-3-ene-1,2-dione (CID 142659090) is 3-amino-4-[(4-fluorophenyl)methylamino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-amino-4-[(4-fluorophenyl)methylamino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-amino-4-[(4-fluorophenyl)methylamino]cyclobut-3-ene-1,2-dione is Nc1c(NCc2ccc(F)cc2)c(=O)c1=O.
What is the InChIKey of 3-amino-4-[(4-fluorophenyl)methylamino]cyclobut-3-ene-1,2-dione?
The InChIKey is XMPAEGCMNNDTNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN2O2/c12-7-3-1-6(2-4-7)5-14-9-8(13)10(15)11(9)16/h1-4,14H,5,13H2.
What are the key properties of 3-amino-4-[(4-fluorophenyl)methylamino]cyclobut-3-ene-1,2-dione?
3-amino-4-[(4-fluorophenyl)methylamino]cyclobut-3-ene-1,2-dione has a molecular weight of 220.20 g/mol, XLogP of 0.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(4-fluorophenyl)methylamino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 142659090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).