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

C16H13N3O2 — CID 25205757

IUPAC3-(benzylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
SMILESO=c1c(NCc2ccccc2)c(Nc2ccncc2)c1=O
InChIInChI=1S/C16H13N3O2/c20-15-13(18-10-11-4-2-1-3-5-11)14(16(15)21)19-12-6-8-17-9-7-12/h1-9,18H,10H2,(H,17,19)
InChIKeyYFNYENFUDVWQQF-UHFFFAOYSA-N
MW279.30 g/mol
LogP2.03
Rot. Bonds5

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

3-(benzylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione (PubChem CID 25205757) has the molecular formula C16H13N3O2 and a molecular weight of 279.30 g/mol. Its IUPAC name is 3-(benzylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(benzylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
PubChem CID25205757
Molecular FormulaC16H13N3O2
Molecular Weight279.30 g/mol
Exact Mass279.10
IUPAC Name3-(benzylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
SMILESO=c1c(NCc2ccccc2)c(Nc2ccncc2)c1=O
InChIInChI=1S/C16H13N3O2/c20-15-13(18-10-11-4-2-1-3-5-11)14(16(15)21)19-12-6-8-17-9-7-12/h1-9,18H,10H2,(H,17,19)
InChIKeyYFNYENFUDVWQQF-UHFFFAOYSA-N
XLogP2.03
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(benzylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(benzylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione (CID 25205757) is 3-(benzylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(benzylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(benzylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione is O=c1c(NCc2ccccc2)c(Nc2ccncc2)c1=O.
What is the InChIKey of 3-(benzylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is YFNYENFUDVWQQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2/c20-15-13(18-10-11-4-2-1-3-5-11)14(16(15)21)19-12-6-8-17-9-7-12/h1-9,18H,10H2,(H,17,19).
What are the key properties of 3-(benzylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
3-(benzylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 279.30 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 25205757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).