6-amino-N-pyridin-3-yl-1,3-benzodioxole-5-carboxamide

C13H11N3O3 — CID 103542764

IUPAC6-amino-N-pyridin-3-yl-1,3-benzodioxole-5-carboxamide
SMILESNc1cc2c(cc1C(=O)Nc1cccnc1)OCO2
InChIInChI=1S/C13H11N3O3/c14-10-5-12-11(18-7-19-12)4-9(10)13(17)16-8-2-1-3-15-6-8/h1-6H,7,14H2,(H,16,17)
InChIKeyPBSJKCSXGOXENT-UHFFFAOYSA-N
MW257.25 g/mol
LogP1.64
Rot. Bonds2

About 6-amino-N-pyridin-3-yl-1,3-benzodioxole-5-carboxamide

6-amino-N-pyridin-3-yl-1,3-benzodioxole-5-carboxamide (PubChem CID 103542764) has the molecular formula C13H11N3O3 and a molecular weight of 257.25 g/mol. Its IUPAC name is 6-amino-N-pyridin-3-yl-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound Name6-amino-N-pyridin-3-yl-1,3-benzodioxole-5-carboxamide
PubChem CID103542764
Molecular FormulaC13H11N3O3
Molecular Weight257.25 g/mol
Exact Mass257.08
IUPAC Name6-amino-N-pyridin-3-yl-1,3-benzodioxole-5-carboxamide
SMILESNc1cc2c(cc1C(=O)Nc1cccnc1)OCO2
InChIInChI=1S/C13H11N3O3/c14-10-5-12-11(18-7-19-12)4-9(10)13(17)16-8-2-1-3-15-6-8/h1-6H,7,14H2,(H,16,17)
InChIKeyPBSJKCSXGOXENT-UHFFFAOYSA-N
XLogP1.64
TPSA86.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-N-pyridin-3-yl-1,3-benzodioxole-5-carboxamide?
The IUPAC name of 6-amino-N-pyridin-3-yl-1,3-benzodioxole-5-carboxamide (CID 103542764) is 6-amino-N-pyridin-3-yl-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for 6-amino-N-pyridin-3-yl-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for 6-amino-N-pyridin-3-yl-1,3-benzodioxole-5-carboxamide is Nc1cc2c(cc1C(=O)Nc1cccnc1)OCO2.
What is the InChIKey of 6-amino-N-pyridin-3-yl-1,3-benzodioxole-5-carboxamide?
The InChIKey is PBSJKCSXGOXENT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O3/c14-10-5-12-11(18-7-19-12)4-9(10)13(17)16-8-2-1-3-15-6-8/h1-6H,7,14H2,(H,16,17).
What are the key properties of 6-amino-N-pyridin-3-yl-1,3-benzodioxole-5-carboxamide?
6-amino-N-pyridin-3-yl-1,3-benzodioxole-5-carboxamide has a molecular weight of 257.25 g/mol, XLogP of 1.64, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-N-pyridin-3-yl-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 103542764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).