1-(1,3-benzodioxol-5-yl)-3-(5-bromo-2-pyridinyl)urea

C13H10BrN3O3 — CID 971442

IUPAC1-(1,3-benzodioxol-5-yl)-3-(5-bromo-2-pyridinyl)urea
SMILESO=C(Nc1ccc2c(c1)OCO2)Nc1ccc(Br)cn1
InChIInChI=1S/C13H10BrN3O3/c14-8-1-4-12(15-6-8)17-13(18)16-9-2-3-10-11(5-9)20-7-19-10/h1-6H,7H2,(H2,15,16,17,18)
InChIKeyYMTRBGWKVMOBEE-UHFFFAOYSA-N
MW336.15 g/mol
LogP3.22
Rot. Bonds2

About 1-(1,3-benzodioxol-5-yl)-3-(5-bromo-2-pyridinyl)urea

1-(1,3-benzodioxol-5-yl)-3-(5-bromo-2-pyridinyl)urea (PubChem CID 971442) has the molecular formula C13H10BrN3O3 and a molecular weight of 336.15 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-(5-bromo-2-pyridinyl)urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-(5-bromo-2-pyridinyl)urea
PubChem CID971442
Molecular FormulaC13H10BrN3O3
Molecular Weight336.15 g/mol
Exact Mass334.99
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-(5-bromo-2-pyridinyl)urea
SMILESO=C(Nc1ccc2c(c1)OCO2)Nc1ccc(Br)cn1
InChIInChI=1S/C13H10BrN3O3/c14-8-1-4-12(15-6-8)17-13(18)16-9-2-3-10-11(5-9)20-7-19-10/h1-6H,7H2,(H2,15,16,17,18)
InChIKeyYMTRBGWKVMOBEE-UHFFFAOYSA-N
XLogP3.22
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.15
LogP ≤ 53.22
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-(5-bromo-2-pyridinyl)urea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(5-bromo-2-pyridinyl)urea (CID 971442) is 1-(1,3-benzodioxol-5-yl)-3-(5-bromo-2-pyridinyl)urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-(5-bromo-2-pyridinyl)urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-(5-bromo-2-pyridinyl)urea is O=C(Nc1ccc2c(c1)OCO2)Nc1ccc(Br)cn1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-(5-bromo-2-pyridinyl)urea?
The InChIKey is YMTRBGWKVMOBEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrN3O3/c14-8-1-4-12(15-6-8)17-13(18)16-9-2-3-10-11(5-9)20-7-19-10/h1-6H,7H2,(H2,15,16,17,18).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-(5-bromo-2-pyridinyl)urea?
1-(1,3-benzodioxol-5-yl)-3-(5-bromo-2-pyridinyl)urea has a molecular weight of 336.15 g/mol, XLogP of 3.22, 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-(5-bromo-2-pyridinyl)urea is sourced from PubChem (CID 971442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).