N-(5-methyl-1,2-oxazol-3-yl)-1,3-benzodioxole-5-carboxamide

C12H10N2O4 — CID 717564

IUPACN-(5-methyl-1,2-oxazol-3-yl)-1,3-benzodioxole-5-carboxamide
SMILESCc1cc(NC(=O)c2ccc3c(c2)OCO3)no1
InChIInChI=1S/C12H10N2O4/c1-7-4-11(14-18-7)13-12(15)8-2-3-9-10(5-8)17-6-16-9/h2-5H,6H2,1H3,(H,13,14,15)
InChIKeyOXODSZPOYQHMPS-UHFFFAOYSA-N
MW246.22 g/mol
LogP1.96
Rot. Bonds2

About N-(5-methyl-1,2-oxazol-3-yl)-1,3-benzodioxole-5-carboxamide

N-(5-methyl-1,2-oxazol-3-yl)-1,3-benzodioxole-5-carboxamide (PubChem CID 717564) has the molecular formula C12H10N2O4 and a molecular weight of 246.22 g/mol. Its IUPAC name is N-(5-methyl-1,2-oxazol-3-yl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-(5-methyl-1,2-oxazol-3-yl)-1,3-benzodioxole-5-carboxamide
PubChem CID717564
Molecular FormulaC12H10N2O4
Molecular Weight246.22 g/mol
Exact Mass246.06
IUPAC NameN-(5-methyl-1,2-oxazol-3-yl)-1,3-benzodioxole-5-carboxamide
SMILESCc1cc(NC(=O)c2ccc3c(c2)OCO3)no1
InChIInChI=1S/C12H10N2O4/c1-7-4-11(14-18-7)13-12(15)8-2-3-9-10(5-8)17-6-16-9/h2-5H,6H2,1H3,(H,13,14,15)
InChIKeyOXODSZPOYQHMPS-UHFFFAOYSA-N
XLogP1.96
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.22
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(5-methyl-1,2-oxazol-3-yl)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-(5-methyl-1,2-oxazol-3-yl)-1,3-benzodioxole-5-carboxamide (CID 717564) is N-(5-methyl-1,2-oxazol-3-yl)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-(5-methyl-1,2-oxazol-3-yl)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-(5-methyl-1,2-oxazol-3-yl)-1,3-benzodioxole-5-carboxamide is Cc1cc(NC(=O)c2ccc3c(c2)OCO3)no1.
What is the InChIKey of N-(5-methyl-1,2-oxazol-3-yl)-1,3-benzodioxole-5-carboxamide?
The InChIKey is OXODSZPOYQHMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O4/c1-7-4-11(14-18-7)13-12(15)8-2-3-9-10(5-8)17-6-16-9/h2-5H,6H2,1H3,(H,13,14,15).
What are the key properties of N-(5-methyl-1,2-oxazol-3-yl)-1,3-benzodioxole-5-carboxamide?
N-(5-methyl-1,2-oxazol-3-yl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 246.22 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methyl-1,2-oxazol-3-yl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 717564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).