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

C17H13N3O4 — CID 16866508

IUPAC2-nitro-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]benzamide
SMILESO=C(NCc1cc(-c2ccccc2)on1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H13N3O4/c21-17(14-8-4-5-9-15(14)20(22)23)18-11-13-10-16(24-19-13)12-6-2-1-3-7-12/h1-10H,11H2,(H,18,21)
InChIKeyGODTVLUSIPKMLY-UHFFFAOYSA-N
MW323.31 g/mol
LogP3.18
Rot. Bonds5

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

2-nitro-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]benzamide (PubChem CID 16866508) has the molecular formula C17H13N3O4 and a molecular weight of 323.31 g/mol. Its IUPAC name is 2-nitro-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]benzamide.

Molecular Properties

Compound Name2-nitro-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]benzamide
PubChem CID16866508
Molecular FormulaC17H13N3O4
Molecular Weight323.31 g/mol
Exact Mass323.09
IUPAC Name2-nitro-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]benzamide
SMILESO=C(NCc1cc(-c2ccccc2)on1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H13N3O4/c21-17(14-8-4-5-9-15(14)20(22)23)18-11-13-10-16(24-19-13)12-6-2-1-3-7-12/h1-10H,11H2,(H,18,21)
InChIKeyGODTVLUSIPKMLY-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-[(5-phenyl-1,2-oxazol-3-yl)methyl]benzamide
CID 16866509
4-nitro-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-2,1,3-benzothiadiazole-6-carboxamide
CID 167901360
2-phenyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]acetamide
CID 16866545
2-methyl-N-[[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl]benzamide
CID 16866597
N-methyl-3-nitro-4-[(5-phenyl-1,2-oxazol-3-yl)methylamino]benzamide
CID 133282891
2-amino-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-nitrobenzamide
CID 115677738
3-[(2-nitrophenoxy)methyl]-5-phenyl-1,2-oxazole
CID 9013397
2-nitro-N-(3-phenyl-1,2-oxazol-5-yl)benzamide
CID 3027130
N-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-2-iodobenzamide
CID 16866881
N-benzyl-2-[(5-phenyl-1,2-oxazol-3-yl)methoxy]benzamide
CID 9354603
(5-phenyl-1,2-oxazol-3-yl)methyl 5-chloro-2-nitrobenzoate
CID 9286228
N-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-nitrobenzamide
CID 4297901

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]benzamide?
The IUPAC name of 2-nitro-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]benzamide (CID 16866508) is 2-nitro-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]benzamide.
What is the SMILES notation for 2-nitro-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]benzamide?
The canonical SMILES for 2-nitro-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]benzamide is O=C(NCc1cc(-c2ccccc2)on1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]benzamide?
The InChIKey is GODTVLUSIPKMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O4/c21-17(14-8-4-5-9-15(14)20(22)23)18-11-13-10-16(24-19-13)12-6-2-1-3-7-12/h1-10H,11H2,(H,18,21).
What are the key properties of 2-nitro-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]benzamide?
2-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 2-nitro-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]benzamide is sourced from PubChem (CID 16866508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).