3-hydroxy-4-[(2-methoxyphenyl)methylamino]cyclobut-3-ene-1,2-dione

C12H11NO4 — CID 20950462

IUPAC3-hydroxy-4-[(2-methoxyphenyl)methylamino]cyclobut-3-ene-1,2-dione
SMILESCOc1ccccc1CNc1c(O)c(=O)c1=O
InChIInChI=1S/C12H11NO4/c1-17-8-5-3-2-4-7(8)6-13-9-10(14)12(16)11(9)15/h2-5,13-14H,6H2,1H3
InChIKeyLMISGYSKLWELIO-UHFFFAOYSA-N
MW233.22 g/mol
LogP0.61
Rot. Bonds4

About 3-hydroxy-4-[(2-methoxyphenyl)methylamino]cyclobut-3-ene-1,2-dione

3-hydroxy-4-[(2-methoxyphenyl)methylamino]cyclobut-3-ene-1,2-dione (PubChem CID 20950462) has the molecular formula C12H11NO4 and a molecular weight of 233.22 g/mol. Its IUPAC name is 3-hydroxy-4-[(2-methoxyphenyl)methylamino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-hydroxy-4-[(2-methoxyphenyl)methylamino]cyclobut-3-ene-1,2-dione
PubChem CID20950462
Molecular FormulaC12H11NO4
Molecular Weight233.22 g/mol
Exact Mass233.07
IUPAC Name3-hydroxy-4-[(2-methoxyphenyl)methylamino]cyclobut-3-ene-1,2-dione
SMILESCOc1ccccc1CNc1c(O)c(=O)c1=O
InChIInChI=1S/C12H11NO4/c1-17-8-5-3-2-4-7(8)6-13-9-10(14)12(16)11(9)15/h2-5,13-14H,6H2,1H3
InChIKeyLMISGYSKLWELIO-UHFFFAOYSA-N
XLogP0.61
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-hydroxy-4-[(2-methoxyphenyl)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-hydroxy-4-[(2-methoxyphenyl)methylamino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-hydroxy-4-[(2-methoxyphenyl)methylamino]cyclobut-3-ene-1,2-dione (CID 20950462) is 3-hydroxy-4-[(2-methoxyphenyl)methylamino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-hydroxy-4-[(2-methoxyphenyl)methylamino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-hydroxy-4-[(2-methoxyphenyl)methylamino]cyclobut-3-ene-1,2-dione is COc1ccccc1CNc1c(O)c(=O)c1=O.
What is the InChIKey of 3-hydroxy-4-[(2-methoxyphenyl)methylamino]cyclobut-3-ene-1,2-dione?
The InChIKey is LMISGYSKLWELIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4/c1-17-8-5-3-2-4-7(8)6-13-9-10(14)12(16)11(9)15/h2-5,13-14H,6H2,1H3.
What are the key properties of 3-hydroxy-4-[(2-methoxyphenyl)methylamino]cyclobut-3-ene-1,2-dione?
3-hydroxy-4-[(2-methoxyphenyl)methylamino]cyclobut-3-ene-1,2-dione has a molecular weight of 233.22 g/mol, XLogP of 0.61, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[(2-methoxyphenyl)methylamino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 20950462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).