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

C12H11N3O2 — CID 87658911

IUPAC3-(prop-2-enylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
SMILESC=CCNc1c(Nc2ccncc2)c(=O)c1=O
InChIInChI=1S/C12H11N3O2/c1-2-5-14-9-10(12(17)11(9)16)15-8-3-6-13-7-4-8/h2-4,6-7,14H,1,5H2,(H,13,15)
InChIKeyHWXXLHSICVYVDW-UHFFFAOYSA-N
MW229.24 g/mol
LogP1.02
Rot. Bonds5

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

3-(prop-2-enylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione (PubChem CID 87658911) has the molecular formula C12H11N3O2 and a molecular weight of 229.24 g/mol. Its IUPAC name is 3-(prop-2-enylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(prop-2-enylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
PubChem CID87658911
Molecular FormulaC12H11N3O2
Molecular Weight229.24 g/mol
Exact Mass229.09
IUPAC Name3-(prop-2-enylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
SMILESC=CCNc1c(Nc2ccncc2)c(=O)c1=O
InChIInChI=1S/C12H11N3O2/c1-2-5-14-9-10(12(17)11(9)16)15-8-3-6-13-7-4-8/h2-4,6-7,14H,1,5H2,(H,13,15)
InChIKeyHWXXLHSICVYVDW-UHFFFAOYSA-N
XLogP1.02
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(prop-2-enylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(prop-2-enylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione (CID 87658911) is 3-(prop-2-enylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(prop-2-enylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(prop-2-enylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione is C=CCNc1c(Nc2ccncc2)c(=O)c1=O.
What is the InChIKey of 3-(prop-2-enylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is HWXXLHSICVYVDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2/c1-2-5-14-9-10(12(17)11(9)16)15-8-3-6-13-7-4-8/h2-4,6-7,14H,1,5H2,(H,13,15).
What are the key properties of 3-(prop-2-enylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
3-(prop-2-enylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 229.24 g/mol, XLogP of 1.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(prop-2-enylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 87658911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).