3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione

C18H15N3O4 — CID 162671986

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione
SMILESO=c1c(NCc2ccccn2)c(Nc2ccc3c(c2)OCCO3)c1=O
InChIInChI=1S/C18H15N3O4/c22-17-15(20-10-12-3-1-2-6-19-12)16(18(17)23)21-11-4-5-13-14(9-11)25-8-7-24-13/h1-6,9,20-21H,7-8,10H2
InChIKeyHVEOHEXEPXATBS-UHFFFAOYSA-N
MW337.34 g/mol
LogP1.80
Rot. Bonds5

About 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione

3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione (PubChem CID 162671986) has the molecular formula C18H15N3O4 and a molecular weight of 337.34 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione
PubChem CID162671986
Molecular FormulaC18H15N3O4
Molecular Weight337.34 g/mol
Exact Mass337.11
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione
SMILESO=c1c(NCc2ccccn2)c(Nc2ccc3c(c2)OCCO3)c1=O
InChIInChI=1S/C18H15N3O4/c22-17-15(20-10-12-3-1-2-6-19-12)16(18(17)23)21-11-4-5-13-14(9-11)25-8-7-24-13/h1-6,9,20-21H,7-8,10H2
InChIKeyHVEOHEXEPXATBS-UHFFFAOYSA-N
XLogP1.80
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 51.80
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-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione (CID 162671986) is 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione is O=c1c(NCc2ccccn2)c(Nc2ccc3c(c2)OCCO3)c1=O.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is HVEOHEXEPXATBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O4/c22-17-15(20-10-12-3-1-2-6-19-12)16(18(17)23)21-11-4-5-13-14(9-11)25-8-7-24-13/h1-6,9,20-21H,7-8,10H2.
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione?
3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 337.34 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 162671986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).