6-amino-N-(6-methoxy-3-pyridinyl)-1,3-benzodioxole-5-carboxamide

C14H13N3O4 — CID 103542771

IUPAC6-amino-N-(6-methoxy-3-pyridinyl)-1,3-benzodioxole-5-carboxamide
SMILESCOc1ccc(NC(=O)c2cc3c(cc2N)OCO3)cn1
InChIInChI=1S/C14H13N3O4/c1-19-13-3-2-8(6-16-13)17-14(18)9-4-11-12(5-10(9)15)21-7-20-11/h2-6H,7,15H2,1H3,(H,17,18)
InChIKeyPLWURDXZPKWEPH-UHFFFAOYSA-N
MW287.28 g/mol
LogP1.65
Rot. Bonds3

About 6-amino-N-(6-methoxy-3-pyridinyl)-1,3-benzodioxole-5-carboxamide

6-amino-N-(6-methoxy-3-pyridinyl)-1,3-benzodioxole-5-carboxamide (PubChem CID 103542771) has the molecular formula C14H13N3O4 and a molecular weight of 287.28 g/mol. Its IUPAC name is 6-amino-N-(6-methoxy-3-pyridinyl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound Name6-amino-N-(6-methoxy-3-pyridinyl)-1,3-benzodioxole-5-carboxamide
PubChem CID103542771
Molecular FormulaC14H13N3O4
Molecular Weight287.28 g/mol
Exact Mass287.09
IUPAC Name6-amino-N-(6-methoxy-3-pyridinyl)-1,3-benzodioxole-5-carboxamide
SMILESCOc1ccc(NC(=O)c2cc3c(cc2N)OCO3)cn1
InChIInChI=1S/C14H13N3O4/c1-19-13-3-2-8(6-16-13)17-14(18)9-4-11-12(5-10(9)15)21-7-20-11/h2-6H,7,15H2,1H3,(H,17,18)
InChIKeyPLWURDXZPKWEPH-UHFFFAOYSA-N
XLogP1.65
TPSA95.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(6-methoxy-3-pyridinyl)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of 6-amino-N-(6-methoxy-3-pyridinyl)-1,3-benzodioxole-5-carboxamide (CID 103542771) is 6-amino-N-(6-methoxy-3-pyridinyl)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for 6-amino-N-(6-methoxy-3-pyridinyl)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for 6-amino-N-(6-methoxy-3-pyridinyl)-1,3-benzodioxole-5-carboxamide is COc1ccc(NC(=O)c2cc3c(cc2N)OCO3)cn1.
What is the InChIKey of 6-amino-N-(6-methoxy-3-pyridinyl)-1,3-benzodioxole-5-carboxamide?
The InChIKey is PLWURDXZPKWEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4/c1-19-13-3-2-8(6-16-13)17-14(18)9-4-11-12(5-10(9)15)21-7-20-11/h2-6H,7,15H2,1H3,(H,17,18).
What are the key properties of 6-amino-N-(6-methoxy-3-pyridinyl)-1,3-benzodioxole-5-carboxamide?
6-amino-N-(6-methoxy-3-pyridinyl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 287.28 g/mol, XLogP of 1.65, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-N-(6-methoxy-3-pyridinyl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 103542771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).