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

C17H11ClN2O5 — CID 9286228

IUPAC(5-phenyl-1,2-oxazol-3-yl)methyl 5-chloro-2-nitrobenzoate
SMILESO=C(OCc1cc(-c2ccccc2)on1)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H11ClN2O5/c18-12-6-7-15(20(22)23)14(8-12)17(21)24-10-13-9-16(25-19-13)11-4-2-1-3-5-11/h1-9H,10H2
InChIKeyQNSKXCDVMKTXEN-UHFFFAOYSA-N
MW358.74 g/mol
LogP4.26
Rot. Bonds5

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

(5-phenyl-1,2-oxazol-3-yl)methyl 5-chloro-2-nitrobenzoate (PubChem CID 9286228) has the molecular formula C17H11ClN2O5 and a molecular weight of 358.74 g/mol. Its IUPAC name is (5-phenyl-1,2-oxazol-3-yl)methyl 5-chloro-2-nitrobenzoate.

Molecular Properties

Compound Name(5-phenyl-1,2-oxazol-3-yl)methyl 5-chloro-2-nitrobenzoate
PubChem CID9286228
Molecular FormulaC17H11ClN2O5
Molecular Weight358.74 g/mol
Exact Mass358.04
IUPAC Name(5-phenyl-1,2-oxazol-3-yl)methyl 5-chloro-2-nitrobenzoate
SMILESO=C(OCc1cc(-c2ccccc2)on1)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H11ClN2O5/c18-12-6-7-15(20(22)23)14(8-12)17(21)24-10-13-9-16(25-19-13)11-4-2-1-3-5-11/h1-9H,10H2
InChIKeyQNSKXCDVMKTXEN-UHFFFAOYSA-N
XLogP4.26
TPSA95.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.74
LogP ≤ 54.26
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-1,2-oxazol-3-yl)methyl 2-amino-5-nitrobenzoate
CID 24527354
[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl 2,5-dichlorobenzoate
CID 16869450
[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl 5-nitrofuran-2-carboxylate
CID 16869649
1-O-methyl 3-O-[(5-phenyl-1,2-oxazol-3-yl)methyl] 5-nitrobenzene-1,3-dicarboxylate
CID 9230720
[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl 2-chlorobenzoate
CID 16869440
[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl 3-chlorobenzoate
CID 16869565
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-chloro-2-nitrobenzoate
CID 8603987
[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl 2,4-dichlorobenzoate
CID 16869694
3-[(2-nitrophenoxy)methyl]-5-phenyl-1,2-oxazole
CID 9013397
[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 5-chloro-2-nitrobenzoate
CID 24631218
2-nitro-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]benzamide
CID 16866508
(5-phenyl-1,2-oxazol-3-yl)methyl 2-bromo-5-fluorobenzoate
CID 8987480

Frequently Asked Questions

What is the IUPAC name of (5-phenyl-1,2-oxazol-3-yl)methyl 5-chloro-2-nitrobenzoate?
The IUPAC name of (5-phenyl-1,2-oxazol-3-yl)methyl 5-chloro-2-nitrobenzoate (CID 9286228) is (5-phenyl-1,2-oxazol-3-yl)methyl 5-chloro-2-nitrobenzoate.
What is the SMILES notation for (5-phenyl-1,2-oxazol-3-yl)methyl 5-chloro-2-nitrobenzoate?
The canonical SMILES for (5-phenyl-1,2-oxazol-3-yl)methyl 5-chloro-2-nitrobenzoate is O=C(OCc1cc(-c2ccccc2)on1)c1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of (5-phenyl-1,2-oxazol-3-yl)methyl 5-chloro-2-nitrobenzoate?
The InChIKey is QNSKXCDVMKTXEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClN2O5/c18-12-6-7-15(20(22)23)14(8-12)17(21)24-10-13-9-16(25-19-13)11-4-2-1-3-5-11/h1-9H,10H2.
What are the key properties of (5-phenyl-1,2-oxazol-3-yl)methyl 5-chloro-2-nitrobenzoate?
(5-phenyl-1,2-oxazol-3-yl)methyl 5-chloro-2-nitrobenzoate has a molecular weight of 358.74 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-phenyl-1,2-oxazol-3-yl)methyl 5-chloro-2-nitrobenzoate is sourced from PubChem (CID 9286228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).