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

C15H11N3O2 — CID 139778461

IUPAC3-anilino-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
SMILESO=c1c(Nc2ccccc2)c(Nc2ccncc2)c1=O
InChIInChI=1S/C15H11N3O2/c19-14-12(17-10-4-2-1-3-5-10)13(15(14)20)18-11-6-8-16-9-7-11/h1-9,17H,(H,16,18)
InChIKeyGFKGTCMXOFDCDK-UHFFFAOYSA-N
MW265.27 g/mol
LogP2.16
Rot. Bonds4

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

3-anilino-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione (PubChem CID 139778461) has the molecular formula C15H11N3O2 and a molecular weight of 265.27 g/mol. Its IUPAC name is 3-anilino-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-anilino-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
PubChem CID139778461
Molecular FormulaC15H11N3O2
Molecular Weight265.27 g/mol
Exact Mass265.09
IUPAC Name3-anilino-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
SMILESO=c1c(Nc2ccccc2)c(Nc2ccncc2)c1=O
InChIInChI=1S/C15H11N3O2/c19-14-12(17-10-4-2-1-3-5-10)13(15(14)20)18-11-6-8-16-9-7-11/h1-9,17H,(H,16,18)
InChIKeyGFKGTCMXOFDCDK-UHFFFAOYSA-N
XLogP2.16
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-phenoxyphenyl)methylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 23132425
3-anilino-4-(4-bromoanilino)cyclobut-3-ene-1,2-dione
CID 46845357
3-[2-(2-hydroxyphenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 87660002
3-(pyridin-4-ylamino)-4-(2-pyridin-4-ylethylamino)cyclobut-3-ene-1,2-dione
CID 87660171
(2S)-2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-3-phenylpropanamide
CID 87660067
3-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 87660108
3-ethoxy-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 10680319
3-[2-(1-benzylpiperidin-4-yl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 11646798
N-[3-[2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]ethyl]phenyl]acetamide
CID 87660609
(2-anilino-3,4-dioxocyclobuten-1-yl) hypofluorite
CID 142171537
3-[2-(4-iodophenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 87659932
3-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 91589237

Frequently Asked Questions

What is the IUPAC name of 3-anilino-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-anilino-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione (CID 139778461) is 3-anilino-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-anilino-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-anilino-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione is O=c1c(Nc2ccccc2)c(Nc2ccncc2)c1=O.
What is the InChIKey of 3-anilino-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is GFKGTCMXOFDCDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O2/c19-14-12(17-10-4-2-1-3-5-10)13(15(14)20)18-11-6-8-16-9-7-11/h1-9,17H,(H,16,18).
What are the key properties of 3-anilino-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
3-anilino-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 265.27 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilino-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 139778461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).