N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(4-nitrophenyl)-1,2,4-oxadiazole-5-carboxamide

C17H11N5O6 — CID 71454913

IUPACN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(4-nitrophenyl)-1,2,4-oxadiazole-5-carboxamide
SMILESO=C(N/N=C/c1ccc2c(c1)OCO2)c1nc(-c2ccc([N+](=O)[O-])cc2)no1
InChIInChI=1S/C17H11N5O6/c23-16(20-18-8-10-1-6-13-14(7-10)27-9-26-13)17-19-15(21-28-17)11-2-4-12(5-3-11)22(24)25/h1-8H,9H2,(H,20,23)/b18-8+
InChIKeyNTMGEUMFNWLGGY-QGMBQPNBSA-N
MW381.30 g/mol
LogP2.14
Rot. Bonds5

About N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(4-nitrophenyl)-1,2,4-oxadiazole-5-carboxamide

N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(4-nitrophenyl)-1,2,4-oxadiazole-5-carboxamide (PubChem CID 71454913) has the molecular formula C17H11N5O6 and a molecular weight of 381.30 g/mol. Its IUPAC name is N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(4-nitrophenyl)-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(4-nitrophenyl)-1,2,4-oxadiazole-5-carboxamide
PubChem CID71454913
Molecular FormulaC17H11N5O6
Molecular Weight381.30 g/mol
Exact Mass381.07
IUPAC NameN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(4-nitrophenyl)-1,2,4-oxadiazole-5-carboxamide
SMILESO=C(N/N=C/c1ccc2c(c1)OCO2)c1nc(-c2ccc([N+](=O)[O-])cc2)no1
InChIInChI=1S/C17H11N5O6/c23-16(20-18-8-10-1-6-13-14(7-10)27-9-26-13)17-19-15(21-28-17)11-2-4-12(5-3-11)22(24)25/h1-8H,9H2,(H,20,23)/b18-8+
InChIKeyNTMGEUMFNWLGGY-QGMBQPNBSA-N
XLogP2.14
TPSA141.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.30
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-ylmethylideneamino)-3-nitrobenzamide
CID 590072
N-[(Z)-(4-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 6278951
N-[3-(1,3-benzodioxol-5-yl)prop-2-enylideneamino]-4-nitrobenzamide
CID 3117392
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 5436380
N-(1,3-benzodioxol-5-ylmethylideneamino)-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 1043431
N-(1,3-benzodioxol-5-ylmethylideneamino)-2-nitrobenzamide
CID 693965
N-[(4-hydroxy-3-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 3117013
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]benzamide
CID 6894182
N-[(4-bromo-3-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 3755684
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-1,3-benzodioxole-5-carboxamide
CID 2592818
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-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(4-nitrophenyl)-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(4-nitrophenyl)-1,2,4-oxadiazole-5-carboxamide (CID 71454913) is N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(4-nitrophenyl)-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(4-nitrophenyl)-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(4-nitrophenyl)-1,2,4-oxadiazole-5-carboxamide is O=C(N/N=C/c1ccc2c(c1)OCO2)c1nc(-c2ccc([N+](=O)[O-])cc2)no1.
What is the InChIKey of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(4-nitrophenyl)-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is NTMGEUMFNWLGGY-QGMBQPNBSA-N. The full InChI is InChI=1S/C17H11N5O6/c23-16(20-18-8-10-1-6-13-14(7-10)27-9-26-13)17-19-15(21-28-17)11-2-4-12(5-3-11)22(24)25/h1-8H,9H2,(H,20,23)/b18-8+.
What are the key properties of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(4-nitrophenyl)-1,2,4-oxadiazole-5-carboxamide?
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(4-nitrophenyl)-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 381.30 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(4-nitrophenyl)-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 71454913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).