N-(1,3-benzodioxol-5-yl)-5-bromopyridine-3-carboxamide

C13H9BrN2O3 — CID 659924

IUPACN-(1,3-benzodioxol-5-yl)-5-bromopyridine-3-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)c1cncc(Br)c1
InChIInChI=1S/C13H9BrN2O3/c14-9-3-8(5-15-6-9)13(17)16-10-1-2-11-12(4-10)19-7-18-11/h1-6H,7H2,(H,16,17)
InChIKeyUNFNSXQZQLNUTC-UHFFFAOYSA-N
MW321.13 g/mol
LogP2.83
Rot. Bonds2

About N-(1,3-benzodioxol-5-yl)-5-bromopyridine-3-carboxamide

N-(1,3-benzodioxol-5-yl)-5-bromopyridine-3-carboxamide (PubChem CID 659924) has the molecular formula C13H9BrN2O3 and a molecular weight of 321.13 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-5-bromopyridine-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-5-bromopyridine-3-carboxamide
PubChem CID659924
Molecular FormulaC13H9BrN2O3
Molecular Weight321.13 g/mol
Exact Mass319.98
IUPAC NameN-(1,3-benzodioxol-5-yl)-5-bromopyridine-3-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)c1cncc(Br)c1
InChIInChI=1S/C13H9BrN2O3/c14-9-3-8(5-15-6-9)13(17)16-10-1-2-11-12(4-10)19-7-18-11/h1-6H,7H2,(H,16,17)
InChIKeyUNFNSXQZQLNUTC-UHFFFAOYSA-N
XLogP2.83
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.13
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-5-bromopyridine-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-5-bromopyridine-3-carboxamide (CID 659924) is N-(1,3-benzodioxol-5-yl)-5-bromopyridine-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-5-bromopyridine-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-5-bromopyridine-3-carboxamide is O=C(Nc1ccc2c(c1)OCO2)c1cncc(Br)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-5-bromopyridine-3-carboxamide?
The InChIKey is UNFNSXQZQLNUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN2O3/c14-9-3-8(5-15-6-9)13(17)16-10-1-2-11-12(4-10)19-7-18-11/h1-6H,7H2,(H,16,17).
What are the key properties of N-(1,3-benzodioxol-5-yl)-5-bromopyridine-3-carboxamide?
N-(1,3-benzodioxol-5-yl)-5-bromopyridine-3-carboxamide has a molecular weight of 321.13 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-5-bromopyridine-3-carboxamide is sourced from PubChem (CID 659924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).