6-amino-N-(3-methyl-2-pyridinyl)-1,3-benzodioxole-5-carboxamide

C14H13N3O3 — CID 103542800

IUPAC6-amino-N-(3-methyl-2-pyridinyl)-1,3-benzodioxole-5-carboxamide
SMILESCc1cccnc1NC(=O)c1cc2c(cc1N)OCO2
InChIInChI=1S/C14H13N3O3/c1-8-3-2-4-16-13(8)17-14(18)9-5-11-12(6-10(9)15)20-7-19-11/h2-6H,7,15H2,1H3,(H,16,17,18)
InChIKeyIJZUAGRFFRMECL-UHFFFAOYSA-N
MW271.28 g/mol
LogP1.95
Rot. Bonds2

About 6-amino-N-(3-methyl-2-pyridinyl)-1,3-benzodioxole-5-carboxamide

6-amino-N-(3-methyl-2-pyridinyl)-1,3-benzodioxole-5-carboxamide (PubChem CID 103542800) has the molecular formula C14H13N3O3 and a molecular weight of 271.28 g/mol. Its IUPAC name is 6-amino-N-(3-methyl-2-pyridinyl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound Name6-amino-N-(3-methyl-2-pyridinyl)-1,3-benzodioxole-5-carboxamide
PubChem CID103542800
Molecular FormulaC14H13N3O3
Molecular Weight271.28 g/mol
Exact Mass271.10
IUPAC Name6-amino-N-(3-methyl-2-pyridinyl)-1,3-benzodioxole-5-carboxamide
SMILESCc1cccnc1NC(=O)c1cc2c(cc1N)OCO2
InChIInChI=1S/C14H13N3O3/c1-8-3-2-4-16-13(8)17-14(18)9-5-11-12(6-10(9)15)20-7-19-11/h2-6H,7,15H2,1H3,(H,16,17,18)
InChIKeyIJZUAGRFFRMECL-UHFFFAOYSA-N
XLogP1.95
TPSA86.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 51.95
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-(3-methyl-2-pyridinyl)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of 6-amino-N-(3-methyl-2-pyridinyl)-1,3-benzodioxole-5-carboxamide (CID 103542800) is 6-amino-N-(3-methyl-2-pyridinyl)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for 6-amino-N-(3-methyl-2-pyridinyl)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for 6-amino-N-(3-methyl-2-pyridinyl)-1,3-benzodioxole-5-carboxamide is Cc1cccnc1NC(=O)c1cc2c(cc1N)OCO2.
What is the InChIKey of 6-amino-N-(3-methyl-2-pyridinyl)-1,3-benzodioxole-5-carboxamide?
The InChIKey is IJZUAGRFFRMECL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3/c1-8-3-2-4-16-13(8)17-14(18)9-5-11-12(6-10(9)15)20-7-19-11/h2-6H,7,15H2,1H3,(H,16,17,18).
What are the key properties of 6-amino-N-(3-methyl-2-pyridinyl)-1,3-benzodioxole-5-carboxamide?
6-amino-N-(3-methyl-2-pyridinyl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 271.28 g/mol, XLogP of 1.95, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-N-(3-methyl-2-pyridinyl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 103542800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).