N-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzamide

C17H12N4O6 — CID 83290011

IUPACN-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzamide
SMILESO=C(NCc1nc(-c2ccc3c(c2)OCO3)no1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H12N4O6/c22-17(11-2-1-3-12(6-11)21(23)24)18-8-15-19-16(20-27-15)10-4-5-13-14(7-10)26-9-25-13/h1-7H,8-9H2,(H,18,22)
InChIKeyHOSLFIVYAFBQEW-UHFFFAOYSA-N
MW368.31 g/mol
LogP2.30
Rot. Bonds5

About N-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzamide

N-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzamide (PubChem CID 83290011) has the molecular formula C17H12N4O6 and a molecular weight of 368.31 g/mol. Its IUPAC name is N-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzamide
PubChem CID83290011
Molecular FormulaC17H12N4O6
Molecular Weight368.31 g/mol
Exact Mass368.08
IUPAC NameN-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzamide
SMILESO=C(NCc1nc(-c2ccc3c(c2)OCO3)no1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H12N4O6/c22-17(11-2-1-3-12(6-11)21(23)24)18-8-15-19-16(20-27-15)10-4-5-13-14(7-10)26-9-25-13/h1-7H,8-9H2,(H,18,22)
InChIKeyHOSLFIVYAFBQEW-UHFFFAOYSA-N
XLogP2.30
TPSA129.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.31
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzamide
CID 83290008
N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]benzamide
CID 91635012
N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 2231244
N-[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzamide
CID 51064745
N-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-2-methoxybenzamide
CID 42797734
N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzamide
CID 99994996
N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitrobenzamide
CID 99994856
3-fluoro-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 83290151
3-nitro-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]benzamide
CID 16866509
5-(3-nitrophenyl)-1,3-benzodioxole
CID 71197366
3-(1,3-benzodioxol-5-yl)-N-[2-[(3-fluorobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083342
N-(1,3-benzodioxol-5-ylmethylideneamino)-3-nitrobenzamide
CID 590072

Frequently Asked Questions

What is the IUPAC name of N-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzamide?
The IUPAC name of N-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzamide (CID 83290011) is N-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzamide.
What is the SMILES notation for N-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzamide?
The canonical SMILES for N-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzamide is O=C(NCc1nc(-c2ccc3c(c2)OCO3)no1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzamide?
The InChIKey is HOSLFIVYAFBQEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O6/c22-17(11-2-1-3-12(6-11)21(23)24)18-8-15-19-16(20-27-15)10-4-5-13-14(7-10)26-9-25-13/h1-7H,8-9H2,(H,18,22).
What are the key properties of N-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzamide?
N-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzamide has a molecular weight of 368.31 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzamide is sourced from PubChem (CID 83290011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).