1-(1,3-benzodioxol-5-yl)-3-pyridin-2-ylurea

C13H11N3O3 — CID 6465583

IUPAC1-(1,3-benzodioxol-5-yl)-3-pyridin-2-ylurea
SMILESO=C(Nc1ccc2c(c1)OCO2)Nc1ccccn1
InChIInChI=1S/C13H11N3O3/c17-13(16-12-3-1-2-6-14-12)15-9-4-5-10-11(7-9)19-8-18-10/h1-7H,8H2,(H2,14,15,16,17)
InChIKeyXXHCVSTXJBDEKU-UHFFFAOYSA-N
MW257.25 g/mol
LogP2.45
Rot. Bonds2

About 1-(1,3-benzodioxol-5-yl)-3-pyridin-2-ylurea

1-(1,3-benzodioxol-5-yl)-3-pyridin-2-ylurea (PubChem CID 6465583) 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-2-ylurea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-pyridin-2-ylurea
PubChem CID6465583
Molecular FormulaC13H11N3O3
Molecular Weight257.25 g/mol
Exact Mass257.08
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-pyridin-2-ylurea
SMILESO=C(Nc1ccc2c(c1)OCO2)Nc1ccccn1
InChIInChI=1S/C13H11N3O3/c17-13(16-12-3-1-2-6-14-12)15-9-4-5-10-11(7-9)19-8-18-10/h1-7H,8H2,(H2,14,15,16,17)
InChIKeyXXHCVSTXJBDEKU-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-2-ylurea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-pyridin-2-ylurea (CID 6465583) is 1-(1,3-benzodioxol-5-yl)-3-pyridin-2-ylurea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-pyridin-2-ylurea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-pyridin-2-ylurea is O=C(Nc1ccc2c(c1)OCO2)Nc1ccccn1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-pyridin-2-ylurea?
The InChIKey is XXHCVSTXJBDEKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O3/c17-13(16-12-3-1-2-6-14-12)15-9-4-5-10-11(7-9)19-8-18-10/h1-7H,8H2,(H2,14,15,16,17).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-pyridin-2-ylurea?
1-(1,3-benzodioxol-5-yl)-3-pyridin-2-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-2-ylurea is sourced from PubChem (CID 6465583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).