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

C18H16N4O6 — CID 99994996

IUPACN-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzamide
SMILESCOc1ccc(-c2noc(CNC(=O)c3cccc([N+](=O)[O-])c3)n2)c(OC)c1
InChIInChI=1S/C18H16N4O6/c1-26-13-6-7-14(15(9-13)27-2)17-20-16(28-21-17)10-19-18(23)11-4-3-5-12(8-11)22(24)25/h3-9H,10H2,1-2H3,(H,19,23)
InChIKeyHMGBGTGMRKVRKH-UHFFFAOYSA-N
MW384.35 g/mol
LogP2.59
Rot. Bonds7

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

N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzamide (PubChem CID 99994996) has the molecular formula C18H16N4O6 and a molecular weight of 384.35 g/mol. Its IUPAC name is N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzamide
PubChem CID99994996
Molecular FormulaC18H16N4O6
Molecular Weight384.35 g/mol
Exact Mass384.11
IUPAC NameN-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzamide
SMILESCOc1ccc(-c2noc(CNC(=O)c3cccc([N+](=O)[O-])c3)n2)c(OC)c1
InChIInChI=1S/C18H16N4O6/c1-26-13-6-7-14(15(9-13)27-2)17-20-16(28-21-17)10-19-18(23)11-4-3-5-12(8-11)22(24)25/h3-9H,10H2,1-2H3,(H,19,23)
InChIKeyHMGBGTGMRKVRKH-UHFFFAOYSA-N
XLogP2.59
TPSA129.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.35
LogP ≤ 52.59
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

3-chloro-N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzamide
CID 99994482
N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]benzamide
CID 91635012
N-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzamide
CID 83290011
N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(3-methylphenoxy)propanamide
CID 132660664
N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-methylphenyl)sulfanylacetamide
CID 99999137
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[(3,4-dimethoxybenzoyl)amino]acetate
CID 55390112
N-[2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzamide
CID 4897697
4-chloro-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzamide
CID 8836793
N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-nitrobenzamide
CID 99995003
N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 51202784
N-[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzamide
CID 51064745
N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-3-nitrobenzamide
CID 122262274

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzamide?
The IUPAC name of N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzamide (CID 99994996) is N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzamide.
What is the SMILES notation for N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzamide?
The canonical SMILES for N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzamide is COc1ccc(-c2noc(CNC(=O)c3cccc([N+](=O)[O-])c3)n2)c(OC)c1.
What is the InChIKey of N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzamide?
The InChIKey is HMGBGTGMRKVRKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O6/c1-26-13-6-7-14(15(9-13)27-2)17-20-16(28-21-17)10-19-18(23)11-4-3-5-12(8-11)22(24)25/h3-9H,10H2,1-2H3,(H,19,23).
What are the key properties of N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzamide?
N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzamide has a molecular weight of 384.35 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzamide is sourced from PubChem (CID 99994996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).