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

C20H17ClN4O4 — CID 8836750

IUPAC2-chloro-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitro-N-prop-2-enylbenzamide
SMILESC=CCN(Cc1nc(-c2ccc(C)cc2)no1)C(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C20H17ClN4O4/c1-3-10-24(20(26)16-9-8-15(25(27)28)11-17(16)21)12-18-22-19(23-29-18)14-6-4-13(2)5-7-14/h3-9,11H,1,10,12H2,2H3
InChIKeyRNGLBMOGDTWIHH-UHFFFAOYSA-N
MW412.83 g/mol
LogP4.44
Rot. Bonds7

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

2-chloro-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitro-N-prop-2-enylbenzamide (PubChem CID 8836750) has the molecular formula C20H17ClN4O4 and a molecular weight of 412.83 g/mol. Its IUPAC name is 2-chloro-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitro-N-prop-2-enylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitro-N-prop-2-enylbenzamide
PubChem CID8836750
Molecular FormulaC20H17ClN4O4
Molecular Weight412.83 g/mol
Exact Mass412.09
IUPAC Name2-chloro-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitro-N-prop-2-enylbenzamide
SMILESC=CCN(Cc1nc(-c2ccc(C)cc2)no1)C(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C20H17ClN4O4/c1-3-10-24(20(26)16-9-8-15(25(27)28)11-17(16)21)12-18-22-19(23-29-18)14-6-4-13(2)5-7-14/h3-9,11H,1,10,12H2,2H3
InChIKeyRNGLBMOGDTWIHH-UHFFFAOYSA-N
XLogP4.44
TPSA102.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.83
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

5-chloro-2-methoxy-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-prop-2-enylbenzamide
CID 8875248
2,4-dimethyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-prop-2-enylbenzamide
CID 8875297
2-fluoro-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-prop-2-enylbenzamide
CID 8835731
2,4-dimethoxy-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-prop-2-enylbenzamide
CID 8836015
2-chloro-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitro-N-propan-2-ylbenzamide
CID 17382619
3-methyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-prop-2-enylbenzamide
CID 8835655
N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-nitro-N-prop-2-enylbenzamide
CID 8874592
2,4-dimethyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-prop-2-enylbenzamide
CID 8875301
N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitro-N-prop-2-enylbenzenesulfonamide
CID 8874420
2-chloro-N-ethyl-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylbenzamide
CID 8874447
3-chloro-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-N-prop-2-enylbenzamide
CID 8874467
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-methylphenyl)sulfanyl-N-prop-2-enylacetamide
CID 8894556

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitro-N-prop-2-enylbenzamide?
The IUPAC name of 2-chloro-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitro-N-prop-2-enylbenzamide (CID 8836750) is 2-chloro-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitro-N-prop-2-enylbenzamide.
What is the SMILES notation for 2-chloro-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitro-N-prop-2-enylbenzamide?
The canonical SMILES for 2-chloro-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitro-N-prop-2-enylbenzamide is C=CCN(Cc1nc(-c2ccc(C)cc2)no1)C(=O)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-chloro-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitro-N-prop-2-enylbenzamide?
The InChIKey is RNGLBMOGDTWIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O4/c1-3-10-24(20(26)16-9-8-15(25(27)28)11-17(16)21)12-18-22-19(23-29-18)14-6-4-13(2)5-7-14/h3-9,11H,1,10,12H2,2H3.
What are the key properties of 2-chloro-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitro-N-prop-2-enylbenzamide?
2-chloro-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitro-N-prop-2-enylbenzamide has a molecular weight of 412.83 g/mol, XLogP of 4.44, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitro-N-prop-2-enylbenzamide is sourced from PubChem (CID 8836750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).