N-(1,3-benzodioxol-5-yl)-6-chloropyridine-3-carboxamide

C13H9ClN2O3 — CID 2081675

IUPACN-(1,3-benzodioxol-5-yl)-6-chloropyridine-3-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)c1ccc(Cl)nc1
InChIInChI=1S/C13H9ClN2O3/c14-12-4-1-8(6-15-12)13(17)16-9-2-3-10-11(5-9)19-7-18-10/h1-6H,7H2,(H,16,17)
InChIKeyNNPHQHBXJYJPBM-UHFFFAOYSA-N
MW276.68 g/mol
LogP2.72
Rot. Bonds2

About N-(1,3-benzodioxol-5-yl)-6-chloropyridine-3-carboxamide

N-(1,3-benzodioxol-5-yl)-6-chloropyridine-3-carboxamide (PubChem CID 2081675) has the molecular formula C13H9ClN2O3 and a molecular weight of 276.68 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-6-chloropyridine-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-6-chloropyridine-3-carboxamide
PubChem CID2081675
Molecular FormulaC13H9ClN2O3
Molecular Weight276.68 g/mol
Exact Mass276.03
IUPAC NameN-(1,3-benzodioxol-5-yl)-6-chloropyridine-3-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)c1ccc(Cl)nc1
InChIInChI=1S/C13H9ClN2O3/c14-12-4-1-8(6-15-12)13(17)16-9-2-3-10-11(5-9)19-7-18-10/h1-6H,7H2,(H,16,17)
InChIKeyNNPHQHBXJYJPBM-UHFFFAOYSA-N
XLogP2.72
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.68
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-6-chloropyridine-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-6-chloropyridine-3-carboxamide (CID 2081675) is N-(1,3-benzodioxol-5-yl)-6-chloropyridine-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-6-chloropyridine-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-6-chloropyridine-3-carboxamide is O=C(Nc1ccc2c(c1)OCO2)c1ccc(Cl)nc1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-6-chloropyridine-3-carboxamide?
The InChIKey is NNPHQHBXJYJPBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2O3/c14-12-4-1-8(6-15-12)13(17)16-9-2-3-10-11(5-9)19-7-18-10/h1-6H,7H2,(H,16,17).
What are the key properties of N-(1,3-benzodioxol-5-yl)-6-chloropyridine-3-carboxamide?
N-(1,3-benzodioxol-5-yl)-6-chloropyridine-3-carboxamide has a molecular weight of 276.68 g/mol, XLogP of 2.72, 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)-6-chloropyridine-3-carboxamide is sourced from PubChem (CID 2081675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).