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

C17H13ClN4O4 — CID 8836781

IUPAC4-chloro-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzamide
SMILESCc1ccc(-c2noc(CNC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)n2)cc1
InChIInChI=1S/C17H13ClN4O4/c1-10-2-4-11(5-3-10)16-20-15(26-21-16)9-19-17(23)12-6-7-13(18)14(8-12)22(24)25/h2-8H,9H2,1H3,(H,19,23)
InChIKeyWRYNERDXXJBCPR-UHFFFAOYSA-N
MW372.77 g/mol
LogP3.54
Rot. Bonds5

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

4-chloro-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzamide (PubChem CID 8836781) has the molecular formula C17H13ClN4O4 and a molecular weight of 372.77 g/mol. Its IUPAC name is 4-chloro-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzamide
PubChem CID8836781
Molecular FormulaC17H13ClN4O4
Molecular Weight372.77 g/mol
Exact Mass372.06
IUPAC Name4-chloro-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzamide
SMILESCc1ccc(-c2noc(CNC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)n2)cc1
InChIInChI=1S/C17H13ClN4O4/c1-10-2-4-11(5-3-10)16-20-15(26-21-16)9-19-17(23)12-6-7-13(18)14(8-12)22(24)25/h2-8H,9H2,1H3,(H,19,23)
InChIKeyWRYNERDXXJBCPR-UHFFFAOYSA-N
XLogP3.54
TPSA111.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.77
LogP ≤ 53.54
H-Bond Donors ≤ 51
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

4-chloro-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzamide
CID 8836793
N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitrobenzamide
CID 99994856
2,6-dichloro-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzamide
CID 8875106
3-methyl-4-nitro-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]benzamide
CID 92801391
[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]phenyl] acetate
CID 8894701
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-methylphenyl)acetamide
CID 2997200
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]naphthalene-2-carboxamide
CID 8836688
4-(3,5-dimethylpiperidin-1-yl)-3-nitro-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]benzamide
CID 78839036
2-chloro-4-nitro-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]benzamide
CID 8836733
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 4-chloro-3-nitrobenzoate
CID 31047836
N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(2-methylprop-2-enoxy)benzamide
CID 18524898
4-chloro-N-[(1,5-dimethylpyrazol-3-yl)methyl]-3-nitrobenzamide
CID 19329136

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzamide (CID 8836781) is 4-chloro-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzamide is Cc1ccc(-c2noc(CNC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)n2)cc1.
What is the InChIKey of 4-chloro-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzamide?
The InChIKey is WRYNERDXXJBCPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4O4/c1-10-2-4-11(5-3-10)16-20-15(26-21-16)9-19-17(23)12-6-7-13(18)14(8-12)22(24)25/h2-8H,9H2,1H3,(H,19,23).
What are the key properties of 4-chloro-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzamide?
4-chloro-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzamide has a molecular weight of 372.77 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzamide is sourced from PubChem (CID 8836781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).