6-amino-N-(1,2,4-oxadiazol-3-ylmethyl)-1,3-benzodioxole-5-carboxamide

C11H10N4O4 — CID 106391440

IUPAC6-amino-N-(1,2,4-oxadiazol-3-ylmethyl)-1,3-benzodioxole-5-carboxamide
SMILESNc1cc2c(cc1C(=O)NCc1ncon1)OCO2
InChIInChI=1S/C11H10N4O4/c12-7-2-9-8(17-5-18-9)1-6(7)11(16)13-3-10-14-4-19-15-10/h1-2,4H,3,5,12H2,(H,13,16)
InChIKeyKCMXWFLROHQBJU-UHFFFAOYSA-N
MW262.22 g/mol
LogP0.31
Rot. Bonds3

About 6-amino-N-(1,2,4-oxadiazol-3-ylmethyl)-1,3-benzodioxole-5-carboxamide

6-amino-N-(1,2,4-oxadiazol-3-ylmethyl)-1,3-benzodioxole-5-carboxamide (PubChem CID 106391440) has the molecular formula C11H10N4O4 and a molecular weight of 262.22 g/mol. Its IUPAC name is 6-amino-N-(1,2,4-oxadiazol-3-ylmethyl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound Name6-amino-N-(1,2,4-oxadiazol-3-ylmethyl)-1,3-benzodioxole-5-carboxamide
PubChem CID106391440
Molecular FormulaC11H10N4O4
Molecular Weight262.22 g/mol
Exact Mass262.07
IUPAC Name6-amino-N-(1,2,4-oxadiazol-3-ylmethyl)-1,3-benzodioxole-5-carboxamide
SMILESNc1cc2c(cc1C(=O)NCc1ncon1)OCO2
InChIInChI=1S/C11H10N4O4/c12-7-2-9-8(17-5-18-9)1-6(7)11(16)13-3-10-14-4-19-15-10/h1-2,4H,3,5,12H2,(H,13,16)
InChIKeyKCMXWFLROHQBJU-UHFFFAOYSA-N
XLogP0.31
TPSA112.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.22
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-amino-N-(pyridin-2-ylmethyl)-1,3-benzodioxole-5-carboxamide
CID 103542782
6-amino-N-(2-amino-2-oxoethyl)-1,3-benzodioxole-5-carboxamide
CID 103542763
6-amino-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 106368817
6-amino-N-[(1-methylpyrazol-3-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 103543335
6-amino-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 103542950
6-amino-N-(3-methyl-2-propan-2-ylbutyl)-1,3-benzodioxole-5-carboxamide
CID 103543515
2,5-dihydroxy-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide
CID 114183970
6-amino-N-(2,3-dihydroxypropyl)-1,3-benzodioxole-5-carboxamide
CID 103543245
2-amino-3-fluoro-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide
CID 106397156
2-amino-3-methyl-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide
CID 106391343
2,3-dihydroxy-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide
CID 114183968
3-amino-4-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide
CID 106408394

Frequently Asked Questions

What is the IUPAC name of 6-amino-N-(1,2,4-oxadiazol-3-ylmethyl)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of 6-amino-N-(1,2,4-oxadiazol-3-ylmethyl)-1,3-benzodioxole-5-carboxamide (CID 106391440) is 6-amino-N-(1,2,4-oxadiazol-3-ylmethyl)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for 6-amino-N-(1,2,4-oxadiazol-3-ylmethyl)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for 6-amino-N-(1,2,4-oxadiazol-3-ylmethyl)-1,3-benzodioxole-5-carboxamide is Nc1cc2c(cc1C(=O)NCc1ncon1)OCO2.
What is the InChIKey of 6-amino-N-(1,2,4-oxadiazol-3-ylmethyl)-1,3-benzodioxole-5-carboxamide?
The InChIKey is KCMXWFLROHQBJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O4/c12-7-2-9-8(17-5-18-9)1-6(7)11(16)13-3-10-14-4-19-15-10/h1-2,4H,3,5,12H2,(H,13,16).
What are the key properties of 6-amino-N-(1,2,4-oxadiazol-3-ylmethyl)-1,3-benzodioxole-5-carboxamide?
6-amino-N-(1,2,4-oxadiazol-3-ylmethyl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 262.22 g/mol, XLogP of 0.31, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-N-(1,2,4-oxadiazol-3-ylmethyl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 106391440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).