3-ethoxy-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione

C11H10N2O3 — CID 10680319

IUPAC3-ethoxy-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
SMILESCCOc1c(Nc2ccncc2)c(=O)c1=O
InChIInChI=1S/C11H10N2O3/c1-2-16-11-8(9(14)10(11)15)13-7-3-5-12-6-4-7/h3-6H,2H2,1H3,(H,12,13)
InChIKeyJFQJLNCJGOMBDM-UHFFFAOYSA-N
MW218.21 g/mol
LogP0.82
Rot. Bonds4

About 3-ethoxy-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione

3-ethoxy-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione (PubChem CID 10680319) has the molecular formula C11H10N2O3 and a molecular weight of 218.21 g/mol. Its IUPAC name is 3-ethoxy-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-ethoxy-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
PubChem CID10680319
Molecular FormulaC11H10N2O3
Molecular Weight218.21 g/mol
Exact Mass218.07
IUPAC Name3-ethoxy-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
SMILESCCOc1c(Nc2ccncc2)c(=O)c1=O
InChIInChI=1S/C11H10N2O3/c1-2-16-11-8(9(14)10(11)15)13-7-3-5-12-6-4-7/h3-6H,2H2,1H3,(H,12,13)
InChIKeyJFQJLNCJGOMBDM-UHFFFAOYSA-N
XLogP0.82
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-ethoxy-4-(pyridin-4-ylamino)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

Related Compounds

3-(4-bromoanilino)-4-ethoxycyclobut-3-ene-1,2-dione
CID 10517998
3-ethoxy-4-(4-ethylanilino)cyclobut-3-ene-1,2-dione
CID 20950383
3-ethoxy-4-(4-phenylanilino)cyclobut-3-ene-1,2-dione
CID 10780048
3-ethoxy-4-(4-nitroanilino)cyclobut-3-ene-1,2-dione
CID 46845356
3-ethoxy-4-[3-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione
CID 18473839
3-anilino-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 139778461
3-(pyridin-4-ylamino)-4-[2-(1,3-thiazol-2-yl)ethylamino]cyclobut-3-ene-1,2-dione
CID 87660164
3-(pyridin-4-ylamino)-4-(2-pyridin-4-ylethylamino)cyclobut-3-ene-1,2-dione
CID 87660171
2-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]-3-hydroxybenzonitrile
CID 11118724
N'-amino-3-bromo-5-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]benzenecarboximidamide
CID 166085685
4-ethoxy-N-pyridin-4-ylbenzamide
CID 803153
3-ethoxy-4-(2-hydroxy-3-propanoylanilino)cyclobut-3-ene-1,2-dione
CID 58418578

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-ethoxy-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione (CID 10680319) is 3-ethoxy-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-ethoxy-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-ethoxy-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione is CCOc1c(Nc2ccncc2)c(=O)c1=O.
What is the InChIKey of 3-ethoxy-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is JFQJLNCJGOMBDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O3/c1-2-16-11-8(9(14)10(11)15)13-7-3-5-12-6-4-7/h3-6H,2H2,1H3,(H,12,13).
What are the key properties of 3-ethoxy-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
3-ethoxy-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 218.21 g/mol, XLogP of 0.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 10680319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).