2-chloro-4-nitro-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]benzamide

C16H11ClN4O4 — CID 8836733

IUPAC2-chloro-4-nitro-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]benzamide
SMILESO=C(NCc1nc(-c2ccccc2)no1)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C16H11ClN4O4/c17-13-8-11(21(23)24)6-7-12(13)16(22)18-9-14-19-15(20-25-14)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,22)
InChIKeyIIJJBKPUWSOCPZ-UHFFFAOYSA-N
MW358.74 g/mol
LogP3.23
Rot. Bonds5

About 2-chloro-4-nitro-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]benzamide

2-chloro-4-nitro-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]benzamide (PubChem CID 8836733) has the molecular formula C16H11ClN4O4 and a molecular weight of 358.74 g/mol. Its IUPAC name is 2-chloro-4-nitro-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]benzamide.

Molecular Properties

Compound Name2-chloro-4-nitro-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]benzamide
PubChem CID8836733
Molecular FormulaC16H11ClN4O4
Molecular Weight358.74 g/mol
Exact Mass358.05
IUPAC Name2-chloro-4-nitro-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]benzamide
SMILESO=C(NCc1nc(-c2ccccc2)no1)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C16H11ClN4O4/c17-13-8-11(21(23)24)6-7-12(13)16(22)18-9-14-19-15(20-25-14)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,22)
InChIKeyIIJJBKPUWSOCPZ-UHFFFAOYSA-N
XLogP3.23
TPSA111.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.74
LogP ≤ 53.23
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

N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]benzamide
CID 91635012
N-[2-[(2-chloro-5-nitrobenzoyl)amino]ethyl]-3-phenyl-1,2,4-oxadiazole-5-carboxamide
CID 17083190
2-chloro-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]benzamide
CID 4897476
2-chloro-N-[(2-hydroxyphenyl)methyl]-4-nitrobenzamide
CID 115598875
2,4-dichloro-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]benzamide
CID 110323319
N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitrobenzamide
CID 99994856
2-chloro-N-[(2-fluorophenyl)methyl]-4-nitrobenzamide
CID 4827643
2,4,5-trimethyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]benzamide
CID 100711700
6-chloro-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]quinoline-4-carboxamide
CID 16673322
N-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenylprop-2-enamide
CID 171136454
2-chloro-N-(furan-2-ylmethyl)-4-nitrobenzamide
CID 773667
4-chloro-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzamide
CID 8836781

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-nitro-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]benzamide?
The IUPAC name of 2-chloro-4-nitro-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]benzamide (CID 8836733) is 2-chloro-4-nitro-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]benzamide.
What is the SMILES notation for 2-chloro-4-nitro-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]benzamide?
The canonical SMILES for 2-chloro-4-nitro-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]benzamide is O=C(NCc1nc(-c2ccccc2)no1)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-chloro-4-nitro-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]benzamide?
The InChIKey is IIJJBKPUWSOCPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN4O4/c17-13-8-11(21(23)24)6-7-12(13)16(22)18-9-14-19-15(20-25-14)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,22).
What are the key properties of 2-chloro-4-nitro-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]benzamide?
2-chloro-4-nitro-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]benzamide has a molecular weight of 358.74 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-nitro-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]benzamide is sourced from PubChem (CID 8836733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).