N-(1,3-benzodioxol-5-yl)-N'-(1,3-benzodioxol-5-ylmethylideneamino)oxamide

C17H13N3O6 — CID 3937826

IUPACN-(1,3-benzodioxol-5-yl)-N'-(1,3-benzodioxol-5-ylmethylideneamino)oxamide
SMILESO=C(NN=Cc1ccc2c(c1)OCO2)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C17H13N3O6/c21-16(19-11-2-4-13-15(6-11)26-9-24-13)17(22)20-18-7-10-1-3-12-14(5-10)25-8-23-12/h1-7H,8-9H2,(H,19,21)(H,20,22)
InChIKeyJJAFYDTVZRIIQR-UHFFFAOYSA-N
MW355.31 g/mol
LogP1.23
Rot. Bonds3

About N-(1,3-benzodioxol-5-yl)-N'-(1,3-benzodioxol-5-ylmethylideneamino)oxamide

N-(1,3-benzodioxol-5-yl)-N'-(1,3-benzodioxol-5-ylmethylideneamino)oxamide (PubChem CID 3937826) has the molecular formula C17H13N3O6 and a molecular weight of 355.31 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-N'-(1,3-benzodioxol-5-ylmethylideneamino)oxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-N'-(1,3-benzodioxol-5-ylmethylideneamino)oxamide
PubChem CID3937826
Molecular FormulaC17H13N3O6
Molecular Weight355.31 g/mol
Exact Mass355.08
IUPAC NameN-(1,3-benzodioxol-5-yl)-N'-(1,3-benzodioxol-5-ylmethylideneamino)oxamide
SMILESO=C(NN=Cc1ccc2c(c1)OCO2)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C17H13N3O6/c21-16(19-11-2-4-13-15(6-11)26-9-24-13)17(22)20-18-7-10-1-3-12-14(5-10)25-8-23-12/h1-7H,8-9H2,(H,19,21)(H,20,22)
InChIKeyJJAFYDTVZRIIQR-UHFFFAOYSA-N
XLogP1.23
TPSA107.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.31
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-(1,3-benzodioxol-5-ylmethylideneamino)-N-(3-chloro-4-fluorophenyl)oxamide
CID 5046834
N'-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-N-(2,3-dichlorophenyl)oxamide
CID 6117407
N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-butyloxamide
CID 21231511
N'-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-N-[2-[(4-chlorophenyl)carbamoyl]phenyl]oxamide
CID 6260851
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-hydroxy-2-methylpropanamide
CID 39818839
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]benzamide
CID 6894182
N-(1,3-benzodioxol-5-yl)-2-hydrazinyl-2-oxoacetamide
CID 4774594
3-benzamido-N-(1,3-benzodioxol-5-ylmethylideneamino)benzamide
CID 71960327
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-1,3-benzodioxole-5-carboxamide
CID 2592818
N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-(3-chlorophenyl)propanediamide
CID 92864199
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-chlorobenzamide
CID 5404525
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-hydroxybenzamide
CID 5357673

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-N'-(1,3-benzodioxol-5-ylmethylideneamino)oxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-N'-(1,3-benzodioxol-5-ylmethylideneamino)oxamide (CID 3937826) is N-(1,3-benzodioxol-5-yl)-N'-(1,3-benzodioxol-5-ylmethylideneamino)oxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-N'-(1,3-benzodioxol-5-ylmethylideneamino)oxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-N'-(1,3-benzodioxol-5-ylmethylideneamino)oxamide is O=C(NN=Cc1ccc2c(c1)OCO2)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-N'-(1,3-benzodioxol-5-ylmethylideneamino)oxamide?
The InChIKey is JJAFYDTVZRIIQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O6/c21-16(19-11-2-4-13-15(6-11)26-9-24-13)17(22)20-18-7-10-1-3-12-14(5-10)25-8-23-12/h1-7H,8-9H2,(H,19,21)(H,20,22).
What are the key properties of N-(1,3-benzodioxol-5-yl)-N'-(1,3-benzodioxol-5-ylmethylideneamino)oxamide?
N-(1,3-benzodioxol-5-yl)-N'-(1,3-benzodioxol-5-ylmethylideneamino)oxamide has a molecular weight of 355.31 g/mol, XLogP of 1.23, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-N'-(1,3-benzodioxol-5-ylmethylideneamino)oxamide is sourced from PubChem (CID 3937826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).