N-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl]-4-nitrobenzamide

C17H12ClN3O4 — CID 16866764

IUPACN-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl]-4-nitrobenzamide
SMILESO=C(NCc1cc(-c2ccc(Cl)cc2)on1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H12ClN3O4/c18-13-5-1-11(2-6-13)16-9-14(20-25-16)10-19-17(22)12-3-7-15(8-4-12)21(23)24/h1-9H,10H2,(H,19,22)
InChIKeyMLEGCGXZIMEPOI-UHFFFAOYSA-N
MW357.75 g/mol
LogP3.83
Rot. Bonds5

About N-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl]-4-nitrobenzamide

N-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl]-4-nitrobenzamide (PubChem CID 16866764) has the molecular formula C17H12ClN3O4 and a molecular weight of 357.75 g/mol. Its IUPAC name is N-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl]-4-nitrobenzamide
PubChem CID16866764
Molecular FormulaC17H12ClN3O4
Molecular Weight357.75 g/mol
Exact Mass357.05
IUPAC NameN-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl]-4-nitrobenzamide
SMILESO=C(NCc1cc(-c2ccc(Cl)cc2)on1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H12ClN3O4/c18-13-5-1-11(2-6-13)16-9-14(20-25-16)10-19-17(22)12-3-7-15(8-4-12)21(23)24/h1-9H,10H2,(H,19,22)
InChIKeyMLEGCGXZIMEPOI-UHFFFAOYSA-N
XLogP3.83
TPSA98.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.75
LogP ≤ 53.83
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

4-bromo-N-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl]benzamide
CID 16866753
4-chloro-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]benzamide
CID 16866496
4-tert-butyl-N-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl]benzamide
CID 16866729
3-nitro-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]benzamide
CID 16866509
2-(4-chlorophenyl)-N-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl]acetamide
CID 16866804
N-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl]-3,4,5-trimethoxybenzamide
CID 16866743
3-(4-chlorophenyl)-5-(4-nitrophenyl)-1,2-oxazole
CID 165349290
N-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-4-methylbenzamide
CID 16866853
4-bromo-N-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]benzamide
CID 16866880
N-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl]adamantane-1-carboxamide
CID 16866721
N-[2-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]ethyl]-4-methoxybenzamide
CID 110314743
4-methoxy-N-[[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl]benzamide
CID 16866605

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl]-4-nitrobenzamide?
The IUPAC name of N-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl]-4-nitrobenzamide (CID 16866764) is N-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl]-4-nitrobenzamide.
What is the SMILES notation for N-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl]-4-nitrobenzamide?
The canonical SMILES for N-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl]-4-nitrobenzamide is O=C(NCc1cc(-c2ccc(Cl)cc2)on1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl]-4-nitrobenzamide?
The InChIKey is MLEGCGXZIMEPOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN3O4/c18-13-5-1-11(2-6-13)16-9-14(20-25-16)10-19-17(22)12-3-7-15(8-4-12)21(23)24/h1-9H,10H2,(H,19,22).
What are the key properties of N-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl]-4-nitrobenzamide?
N-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl]-4-nitrobenzamide has a molecular weight of 357.75 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl]-4-nitrobenzamide is sourced from PubChem (CID 16866764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).