(2-hydroxy-3-phenoxypropyl) 4-nitrobenzoate

C16H15NO6 — CID 3517168

IUPAC(2-hydroxy-3-phenoxypropyl) 4-nitrobenzoate
SMILESO=C(OCC(O)COc1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H15NO6/c18-14(10-22-15-4-2-1-3-5-15)11-23-16(19)12-6-8-13(9-7-12)17(20)21/h1-9,14,18H,10-11H2
InChIKeyFRWJCEAPBMMECH-UHFFFAOYSA-N
MW317.30 g/mol
LogP2.19
Rot. Bonds7

About (2-hydroxy-3-phenoxypropyl) 4-nitrobenzoate

(2-hydroxy-3-phenoxypropyl) 4-nitrobenzoate (PubChem CID 3517168) has the molecular formula C16H15NO6 and a molecular weight of 317.30 g/mol. Its IUPAC name is (2-hydroxy-3-phenoxypropyl) 4-nitrobenzoate.

Molecular Properties

Compound Name(2-hydroxy-3-phenoxypropyl) 4-nitrobenzoate
PubChem CID3517168
Molecular FormulaC16H15NO6
Molecular Weight317.30 g/mol
Exact Mass317.09
IUPAC Name(2-hydroxy-3-phenoxypropyl) 4-nitrobenzoate
SMILESO=C(OCC(O)COc1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H15NO6/c18-14(10-22-15-4-2-1-3-5-15)11-23-16(19)12-6-8-13(9-7-12)17(20)21/h1-9,14,18H,10-11H2
InChIKeyFRWJCEAPBMMECH-UHFFFAOYSA-N
XLogP2.19
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 52.19
H-Bond Donors ≤ 51
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-hydroxy-3-phenoxypropyl) 4-nitrobenzoate?
The IUPAC name of (2-hydroxy-3-phenoxypropyl) 4-nitrobenzoate (CID 3517168) is (2-hydroxy-3-phenoxypropyl) 4-nitrobenzoate.
What is the SMILES notation for (2-hydroxy-3-phenoxypropyl) 4-nitrobenzoate?
The canonical SMILES for (2-hydroxy-3-phenoxypropyl) 4-nitrobenzoate is O=C(OCC(O)COc1ccccc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2-hydroxy-3-phenoxypropyl) 4-nitrobenzoate?
The InChIKey is FRWJCEAPBMMECH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO6/c18-14(10-22-15-4-2-1-3-5-15)11-23-16(19)12-6-8-13(9-7-12)17(20)21/h1-9,14,18H,10-11H2.
What are the key properties of (2-hydroxy-3-phenoxypropyl) 4-nitrobenzoate?
(2-hydroxy-3-phenoxypropyl) 4-nitrobenzoate has a molecular weight of 317.30 g/mol, XLogP of 2.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-3-phenoxypropyl) 4-nitrobenzoate is sourced from PubChem (CID 3517168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).