(5-phenyl-1,2-oxazol-3-yl)methyl 2-amino-5-nitrobenzoate

C17H13N3O5 — CID 24527354

IUPAC(5-phenyl-1,2-oxazol-3-yl)methyl 2-amino-5-nitrobenzoate
SMILESNc1ccc([N+](=O)[O-])cc1C(=O)OCc1cc(-c2ccccc2)on1
InChIInChI=1S/C17H13N3O5/c18-15-7-6-13(20(22)23)9-14(15)17(21)24-10-12-8-16(25-19-12)11-4-2-1-3-5-11/h1-9H,10,18H2
InChIKeyLVUXRWPVLYLHEB-UHFFFAOYSA-N
MW339.31 g/mol
LogP3.19
Rot. Bonds5

About (5-phenyl-1,2-oxazol-3-yl)methyl 2-amino-5-nitrobenzoate

(5-phenyl-1,2-oxazol-3-yl)methyl 2-amino-5-nitrobenzoate (PubChem CID 24527354) has the molecular formula C17H13N3O5 and a molecular weight of 339.31 g/mol. Its IUPAC name is (5-phenyl-1,2-oxazol-3-yl)methyl 2-amino-5-nitrobenzoate.

Molecular Properties

Compound Name(5-phenyl-1,2-oxazol-3-yl)methyl 2-amino-5-nitrobenzoate
PubChem CID24527354
Molecular FormulaC17H13N3O5
Molecular Weight339.31 g/mol
Exact Mass339.09
IUPAC Name(5-phenyl-1,2-oxazol-3-yl)methyl 2-amino-5-nitrobenzoate
SMILESNc1ccc([N+](=O)[O-])cc1C(=O)OCc1cc(-c2ccccc2)on1
InChIInChI=1S/C17H13N3O5/c18-15-7-6-13(20(22)23)9-14(15)17(21)24-10-12-8-16(25-19-12)11-4-2-1-3-5-11/h1-9H,10,18H2
InChIKeyLVUXRWPVLYLHEB-UHFFFAOYSA-N
XLogP3.19
TPSA121.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.31
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-phenyl-1,2-oxazol-3-yl)methyl 5-chloro-2-nitrobenzoate
CID 9286228
1-O-methyl 3-O-[(5-phenyl-1,2-oxazol-3-yl)methyl] 5-nitrobenzene-1,3-dicarboxylate
CID 9230720
(5-phenyl-1,2-oxazol-3-yl)methyl 2-bromo-5-fluorobenzoate
CID 8987480
(5-phenyl-1,2-oxazol-3-yl)methyl 2-bromo-5-methoxybenzoate
CID 8809016
(5-phenyl-1,2-oxazol-3-yl)methyl 2-(methanesulfonamido)benzoate
CID 24530422
[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methyl 2-methylbenzoate
CID 16869792
[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl 2-chlorobenzoate
CID 16869440
3-nitro-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]benzamide
CID 16866509
3-[(2-nitrophenoxy)methyl]-5-phenyl-1,2-oxazole
CID 9013397
[2-(trifluoromethyl)phenyl]methyl 2-amino-5-nitrobenzoate
CID 24527323
(5-phenyl-1,2-oxazol-3-yl)methyl 2-(thiophene-2-carbonylamino)benzoate
CID 55538730
(3-fluorophenyl)methyl 2-amino-5-nitrobenzoate
CID 17487524

Frequently Asked Questions

What is the IUPAC name of (5-phenyl-1,2-oxazol-3-yl)methyl 2-amino-5-nitrobenzoate?
The IUPAC name of (5-phenyl-1,2-oxazol-3-yl)methyl 2-amino-5-nitrobenzoate (CID 24527354) is (5-phenyl-1,2-oxazol-3-yl)methyl 2-amino-5-nitrobenzoate.
What is the SMILES notation for (5-phenyl-1,2-oxazol-3-yl)methyl 2-amino-5-nitrobenzoate?
The canonical SMILES for (5-phenyl-1,2-oxazol-3-yl)methyl 2-amino-5-nitrobenzoate is Nc1ccc([N+](=O)[O-])cc1C(=O)OCc1cc(-c2ccccc2)on1.
What is the InChIKey of (5-phenyl-1,2-oxazol-3-yl)methyl 2-amino-5-nitrobenzoate?
The InChIKey is LVUXRWPVLYLHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O5/c18-15-7-6-13(20(22)23)9-14(15)17(21)24-10-12-8-16(25-19-12)11-4-2-1-3-5-11/h1-9H,10,18H2.
What are the key properties of (5-phenyl-1,2-oxazol-3-yl)methyl 2-amino-5-nitrobenzoate?
(5-phenyl-1,2-oxazol-3-yl)methyl 2-amino-5-nitrobenzoate has a molecular weight of 339.31 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-phenyl-1,2-oxazol-3-yl)methyl 2-amino-5-nitrobenzoate is sourced from PubChem (CID 24527354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).