1-(1,3-benzodioxol-5-yl)-3-pyridin-3-ylurea

C13H11N3O3 — CID 970916

IUPAC1-(1,3-benzodioxol-5-yl)-3-pyridin-3-ylurea
SMILESO=C(Nc1cccnc1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C13H11N3O3/c17-13(16-10-2-1-5-14-7-10)15-9-3-4-11-12(6-9)19-8-18-11/h1-7H,8H2,(H2,15,16,17)
InChIKeyCEKOTFPXGSWQLI-UHFFFAOYSA-N
MW257.25 g/mol
LogP2.45
Rot. Bonds2

About 1-(1,3-benzodioxol-5-yl)-3-pyridin-3-ylurea

1-(1,3-benzodioxol-5-yl)-3-pyridin-3-ylurea (PubChem CID 970916) has the molecular formula C13H11N3O3 and a molecular weight of 257.25 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-pyridin-3-ylurea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-pyridin-3-ylurea
PubChem CID970916
Molecular FormulaC13H11N3O3
Molecular Weight257.25 g/mol
Exact Mass257.08
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-pyridin-3-ylurea
SMILESO=C(Nc1cccnc1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C13H11N3O3/c17-13(16-10-2-1-5-14-7-10)15-9-3-4-11-12(6-9)19-8-18-11/h1-7H,8H2,(H2,15,16,17)
InChIKeyCEKOTFPXGSWQLI-UHFFFAOYSA-N
XLogP2.45
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-pyridin-3-ylurea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-pyridin-3-ylurea (CID 970916) is 1-(1,3-benzodioxol-5-yl)-3-pyridin-3-ylurea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-pyridin-3-ylurea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-pyridin-3-ylurea is O=C(Nc1cccnc1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-pyridin-3-ylurea?
The InChIKey is CEKOTFPXGSWQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O3/c17-13(16-10-2-1-5-14-7-10)15-9-3-4-11-12(6-9)19-8-18-11/h1-7H,8H2,(H2,15,16,17).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-pyridin-3-ylurea?
1-(1,3-benzodioxol-5-yl)-3-pyridin-3-ylurea has a molecular weight of 257.25 g/mol, XLogP of 2.45, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-pyridin-3-ylurea is sourced from PubChem (CID 970916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).