3-(1,3-benzodioxol-5-ylamino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione

C17H13N3O4 — CID 162662421

IUPAC3-(1,3-benzodioxol-5-ylamino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione
SMILESO=c1c(NCc2ccccn2)c(Nc2ccc3c(c2)OCO3)c1=O
InChIInChI=1S/C17H13N3O4/c21-16-14(19-8-11-3-1-2-6-18-11)15(17(16)22)20-10-4-5-12-13(7-10)24-9-23-12/h1-7,19-20H,8-9H2
InChIKeyZEYYGLIHJGBVNS-UHFFFAOYSA-N
MW323.31 g/mol
LogP1.76
Rot. Bonds5

About 3-(1,3-benzodioxol-5-ylamino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione

3-(1,3-benzodioxol-5-ylamino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione (PubChem CID 162662421) has the molecular formula C17H13N3O4 and a molecular weight of 323.31 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylamino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylamino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione
PubChem CID162662421
Molecular FormulaC17H13N3O4
Molecular Weight323.31 g/mol
Exact Mass323.09
IUPAC Name3-(1,3-benzodioxol-5-ylamino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione
SMILESO=c1c(NCc2ccccn2)c(Nc2ccc3c(c2)OCO3)c1=O
InChIInChI=1S/C17H13N3O4/c21-16-14(19-8-11-3-1-2-6-18-11)15(17(16)22)20-10-4-5-12-13(7-10)24-9-23-12/h1-7,19-20H,8-9H2
InChIKeyZEYYGLIHJGBVNS-UHFFFAOYSA-N
XLogP1.76
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(1,3-benzodioxol-5-ylamino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(1,3-benzodioxol-5-ylamino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione (CID 162662421) is 3-(1,3-benzodioxol-5-ylamino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylamino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylamino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione is O=c1c(NCc2ccccn2)c(Nc2ccc3c(c2)OCO3)c1=O.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylamino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is ZEYYGLIHJGBVNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O4/c21-16-14(19-8-11-3-1-2-6-18-11)15(17(16)22)20-10-4-5-12-13(7-10)24-9-23-12/h1-7,19-20H,8-9H2.
What are the key properties of 3-(1,3-benzodioxol-5-ylamino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione?
3-(1,3-benzodioxol-5-ylamino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 323.31 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylamino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 162662421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).