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

C9H7N3O2 — CID 18379737

IUPAC3-amino-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
SMILESNc1c(Nc2ccncc2)c(=O)c1=O
InChIInChI=1S/C9H7N3O2/c10-6-7(9(14)8(6)13)12-5-1-3-11-4-2-5/h1-4H,10H2,(H,11,12)
InChIKeyFHQHHLRQDWIJQC-UHFFFAOYSA-N
MW189.17 g/mol
LogP0.00
Rot. Bonds2

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

3-amino-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione (PubChem CID 18379737) has the molecular formula C9H7N3O2 and a molecular weight of 189.17 g/mol. Its IUPAC name is 3-amino-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-amino-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
PubChem CID18379737
Molecular FormulaC9H7N3O2
Molecular Weight189.17 g/mol
Exact Mass189.05
IUPAC Name3-amino-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
SMILESNc1c(Nc2ccncc2)c(=O)c1=O
InChIInChI=1S/C9H7N3O2/c10-6-7(9(14)8(6)13)12-5-1-3-11-4-2-5/h1-4H,10H2,(H,11,12)
InChIKeyFHQHHLRQDWIJQC-UHFFFAOYSA-N
XLogP0.00
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.17
LogP ≤ 50.00
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-amino-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-amino-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione (CID 18379737) is 3-amino-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-amino-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-amino-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione is Nc1c(Nc2ccncc2)c(=O)c1=O.
What is the InChIKey of 3-amino-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is FHQHHLRQDWIJQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O2/c10-6-7(9(14)8(6)13)12-5-1-3-11-4-2-5/h1-4H,10H2,(H,11,12).
What are the key properties of 3-amino-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
3-amino-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 189.17 g/mol, XLogP of 0.00, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 18379737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).