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

C17H13ClN4O4 — CID 99995009

IUPACN-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-nitrobenzamide
SMILESCN(Cc1nc(-c2ccccc2Cl)no1)C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H13ClN4O4/c1-21(17(23)11-5-4-6-12(9-11)22(24)25)10-15-19-16(20-26-15)13-7-2-3-8-14(13)18/h2-9H,10H2,1H3
InChIKeyUPPFPODOKUEZFD-UHFFFAOYSA-N
MW372.77 g/mol
LogP3.57
Rot. Bonds5

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

N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-nitrobenzamide (PubChem CID 99995009) has the molecular formula C17H13ClN4O4 and a molecular weight of 372.77 g/mol. Its IUPAC name is N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-nitrobenzamide
PubChem CID99995009
Molecular FormulaC17H13ClN4O4
Molecular Weight372.77 g/mol
Exact Mass372.06
IUPAC NameN-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-nitrobenzamide
SMILESCN(Cc1nc(-c2ccccc2Cl)no1)C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H13ClN4O4/c1-21(17(23)11-5-4-6-12(9-11)22(24)25)10-15-19-16(20-26-15)13-7-2-3-8-14(13)18/h2-9H,10H2,1H3
InChIKeyUPPFPODOKUEZFD-UHFFFAOYSA-N
XLogP3.57
TPSA102.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.77
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-nitrobenzamide
CID 8836049
N-[2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzamide
CID 4897697
N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-nitrobenzamide
CID 99995003
N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,5-dimethoxy-N-methylbenzamide
CID 50874671
2,4-dichloro-N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylbenzamide
CID 50874541
N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-(4-methylphenyl)acetamide
CID 50875111
1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-methyl-3-(4-methylphenyl)urea
CID 27261038
(2R)-N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-phenylsulfanylpropanamide
CID 97498518
N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(3,5-dimethylphenoxy)-N-methylacetamide
CID 50874765
N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methoxy-N,2-dimethyl-5-propan-2-ylbenzamide
CID 100717151
(2S)-N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-phenoxypropanamide
CID 97267523
N'-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N'-methylpropane-1,3-diamine
CID 81494113

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-nitrobenzamide?
The IUPAC name of N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-nitrobenzamide (CID 99995009) is N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-nitrobenzamide?
The canonical SMILES for N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-nitrobenzamide is CN(Cc1nc(-c2ccccc2Cl)no1)C(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-nitrobenzamide?
The InChIKey is UPPFPODOKUEZFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4O4/c1-21(17(23)11-5-4-6-12(9-11)22(24)25)10-15-19-16(20-26-15)13-7-2-3-8-14(13)18/h2-9H,10H2,1H3.
What are the key properties of N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-nitrobenzamide?
N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-nitrobenzamide has a molecular weight of 372.77 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-nitrobenzamide is sourced from PubChem (CID 99995009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).