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

C17H13N3O4 — CID 16866509

IUPAC3-nitro-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]benzamide
SMILESO=C(NCc1cc(-c2ccccc2)on1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H13N3O4/c21-17(13-7-4-8-15(9-13)20(22)23)18-11-14-10-16(24-19-14)12-5-2-1-3-6-12/h1-10H,11H2,(H,18,21)
InChIKeyBQDCXPUJULEQHL-UHFFFAOYSA-N
MW323.31 g/mol
LogP3.18
Rot. Bonds5

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

3-nitro-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]benzamide (PubChem CID 16866509) has the molecular formula C17H13N3O4 and a molecular weight of 323.31 g/mol. Its IUPAC name is 3-nitro-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]benzamide.

Molecular Properties

Compound Name3-nitro-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]benzamide
PubChem CID16866509
Molecular FormulaC17H13N3O4
Molecular Weight323.31 g/mol
Exact Mass323.09
IUPAC Name3-nitro-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]benzamide
SMILESO=C(NCc1cc(-c2ccccc2)on1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H13N3O4/c21-17(13-7-4-8-15(9-13)20(22)23)18-11-14-10-16(24-19-14)12-5-2-1-3-6-12/h1-10H,11H2,(H,18,21)
InChIKeyBQDCXPUJULEQHL-UHFFFAOYSA-N
XLogP3.18
TPSA98.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-nitro-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]benzamide
CID 17163934
2-nitro-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]benzamide
CID 16866508
N-benzyl-3-nitro(11C)benzamide
CID 71606846
N-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl]-4-nitrobenzamide
CID 16866764
N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]benzamide
CID 91635012
4-nitro-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-2,1,3-benzothiadiazole-6-carboxamide
CID 167901360
4-chloro-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]benzamide
CID 16866496
N-[(5-benzoylthiophen-2-yl)methyl]-3-nitrobenzamide
CID 90612908
2-phenyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]acetamide
CID 16866545
N-methyl-3-nitro-4-[(5-phenyl-1,2-oxazol-3-yl)methylamino]benzamide
CID 133282891
N-[[2-(hydroxymethyl)phenyl]methyl]-3-nitrobenzamide
CID 110902363
1-O-methyl 3-O-[(5-phenyl-1,2-oxazol-3-yl)methyl] 5-nitrobenzene-1,3-dicarboxylate
CID 9230720

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]benzamide?
The IUPAC name of 3-nitro-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]benzamide (CID 16866509) is 3-nitro-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]benzamide.
What is the SMILES notation for 3-nitro-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]benzamide?
The canonical SMILES for 3-nitro-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]benzamide is O=C(NCc1cc(-c2ccccc2)on1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]benzamide?
The InChIKey is BQDCXPUJULEQHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O4/c21-17(13-7-4-8-15(9-13)20(22)23)18-11-14-10-16(24-19-14)12-5-2-1-3-6-12/h1-10H,11H2,(H,18,21).
What are the key properties of 3-nitro-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]benzamide?
3-nitro-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]benzamide has a molecular weight of 323.31 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]benzamide is sourced from PubChem (CID 16866509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).