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

C17H12N2O5 — CID 9454725

IUPAC(5-phenyl-1,3-oxazol-2-yl)methyl 2-nitrobenzoate
SMILESO=C(OCc1ncc(-c2ccccc2)o1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H12N2O5/c20-17(13-8-4-5-9-14(13)19(21)22)23-11-16-18-10-15(24-16)12-6-2-1-3-7-12/h1-10H,11H2
InChIKeyRTZHVUUBUOVHHM-UHFFFAOYSA-N
MW324.29 g/mol
LogP3.61
Rot. Bonds5

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

(5-phenyl-1,3-oxazol-2-yl)methyl 2-nitrobenzoate (PubChem CID 9454725) has the molecular formula C17H12N2O5 and a molecular weight of 324.29 g/mol. Its IUPAC name is (5-phenyl-1,3-oxazol-2-yl)methyl 2-nitrobenzoate.

Molecular Properties

Compound Name(5-phenyl-1,3-oxazol-2-yl)methyl 2-nitrobenzoate
PubChem CID9454725
Molecular FormulaC17H12N2O5
Molecular Weight324.29 g/mol
Exact Mass324.07
IUPAC Name(5-phenyl-1,3-oxazol-2-yl)methyl 2-nitrobenzoate
SMILESO=C(OCc1ncc(-c2ccccc2)o1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H12N2O5/c20-17(13-8-4-5-9-14(13)19(21)22)23-11-16-18-10-15(24-16)12-6-2-1-3-7-12/h1-10H,11H2
InChIKeyRTZHVUUBUOVHHM-UHFFFAOYSA-N
XLogP3.61
TPSA95.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.29
LogP ≤ 53.61
H-Bond Donors ≤ 50
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

(5-phenyl-1,3-oxazol-2-yl)methyl 5-nitrofuran-2-carboxylate
CID 9454937
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CID 18205556
(5-phenyl-1,3-oxazol-2-yl)methyl 2,5-dimethylfuran-3-carboxylate
CID 8861226
(5-phenyl-1,3-oxazol-2-yl)methyl 2-methylfuran-3-carboxylate
CID 8968981
(5-ethyl-1,3,4-oxadiazol-2-yl)methyl 2-nitrobenzoate
CID 18169528
(5-phenyl-1,3-oxazol-2-yl)methyl 2-[methyl(phenyl)sulfamoyl]benzoate
CID 16514820
(5-phenyl-1,3-oxazol-2-yl)methyl 3-hydroxybenzoate
CID 7790163
(5-phenyl-1,3-oxazol-2-yl)methyl 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 9066783
2-[(5-methyl-2-nitrophenoxy)methyl]-5-phenyl-1,3-oxazole
CID 41459120
(5-phenyl-1,3-oxazol-2-yl)methyl 2-fluoro-4-methoxybenzoate
CID 8509326
(5-phenyl-1,3-oxazol-2-yl)methyl 3-iodobenzoate
CID 8011127
(5-phenyl-1,3-oxazol-2-yl)methyl (2S)-2-phenylbutanoate
CID 9467187

Frequently Asked Questions

What is the IUPAC name of (5-phenyl-1,3-oxazol-2-yl)methyl 2-nitrobenzoate?
The IUPAC name of (5-phenyl-1,3-oxazol-2-yl)methyl 2-nitrobenzoate (CID 9454725) is (5-phenyl-1,3-oxazol-2-yl)methyl 2-nitrobenzoate.
What is the SMILES notation for (5-phenyl-1,3-oxazol-2-yl)methyl 2-nitrobenzoate?
The canonical SMILES for (5-phenyl-1,3-oxazol-2-yl)methyl 2-nitrobenzoate is O=C(OCc1ncc(-c2ccccc2)o1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of (5-phenyl-1,3-oxazol-2-yl)methyl 2-nitrobenzoate?
The InChIKey is RTZHVUUBUOVHHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O5/c20-17(13-8-4-5-9-14(13)19(21)22)23-11-16-18-10-15(24-16)12-6-2-1-3-7-12/h1-10H,11H2.
What are the key properties of (5-phenyl-1,3-oxazol-2-yl)methyl 2-nitrobenzoate?
(5-phenyl-1,3-oxazol-2-yl)methyl 2-nitrobenzoate has a molecular weight of 324.29 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-phenyl-1,3-oxazol-2-yl)methyl 2-nitrobenzoate is sourced from PubChem (CID 9454725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).