2-(2-nitrophenyl)ethyl 5-propan-2-yl-1,3-oxazole-4-carboxylate

C15H16N2O5 — CID 71848845

IUPAC2-(2-nitrophenyl)ethyl 5-propan-2-yl-1,3-oxazole-4-carboxylate
SMILESCC(C)c1ocnc1C(=O)OCCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H16N2O5/c1-10(2)14-13(16-9-22-14)15(18)21-8-7-11-5-3-4-6-12(11)17(19)20/h3-6,9-10H,7-8H2,1-2H3
InChIKeyNJIKDNOCDRQINN-UHFFFAOYSA-N
MW304.30 g/mol
LogP3.11
Rot. Bonds6

About 2-(2-nitrophenyl)ethyl 5-propan-2-yl-1,3-oxazole-4-carboxylate

2-(2-nitrophenyl)ethyl 5-propan-2-yl-1,3-oxazole-4-carboxylate (PubChem CID 71848845) has the molecular formula C15H16N2O5 and a molecular weight of 304.30 g/mol. Its IUPAC name is 2-(2-nitrophenyl)ethyl 5-propan-2-yl-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Name2-(2-nitrophenyl)ethyl 5-propan-2-yl-1,3-oxazole-4-carboxylate
PubChem CID71848845
Molecular FormulaC15H16N2O5
Molecular Weight304.30 g/mol
Exact Mass304.11
IUPAC Name2-(2-nitrophenyl)ethyl 5-propan-2-yl-1,3-oxazole-4-carboxylate
SMILESCC(C)c1ocnc1C(=O)OCCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H16N2O5/c1-10(2)14-13(16-9-22-14)15(18)21-8-7-11-5-3-4-6-12(11)17(19)20/h3-6,9-10H,7-8H2,1-2H3
InChIKeyNJIKDNOCDRQINN-UHFFFAOYSA-N
XLogP3.11
TPSA95.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 53.11
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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Frequently Asked Questions

What is the IUPAC name of 2-(2-nitrophenyl)ethyl 5-propan-2-yl-1,3-oxazole-4-carboxylate?
The IUPAC name of 2-(2-nitrophenyl)ethyl 5-propan-2-yl-1,3-oxazole-4-carboxylate (CID 71848845) is 2-(2-nitrophenyl)ethyl 5-propan-2-yl-1,3-oxazole-4-carboxylate.
What is the SMILES notation for 2-(2-nitrophenyl)ethyl 5-propan-2-yl-1,3-oxazole-4-carboxylate?
The canonical SMILES for 2-(2-nitrophenyl)ethyl 5-propan-2-yl-1,3-oxazole-4-carboxylate is CC(C)c1ocnc1C(=O)OCCc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-(2-nitrophenyl)ethyl 5-propan-2-yl-1,3-oxazole-4-carboxylate?
The InChIKey is NJIKDNOCDRQINN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O5/c1-10(2)14-13(16-9-22-14)15(18)21-8-7-11-5-3-4-6-12(11)17(19)20/h3-6,9-10H,7-8H2,1-2H3.
What are the key properties of 2-(2-nitrophenyl)ethyl 5-propan-2-yl-1,3-oxazole-4-carboxylate?
2-(2-nitrophenyl)ethyl 5-propan-2-yl-1,3-oxazole-4-carboxylate has a molecular weight of 304.30 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitrophenyl)ethyl 5-propan-2-yl-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 71848845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).