2-[(2R)-oxolan-2-yl]ethyl 4-nitrobenzoate

C13H15NO5 — CID 96528425

IUPAC2-[(2R)-oxolan-2-yl]ethyl 4-nitrobenzoate
SMILESO=C(OCC[C@H]1CCCO1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H15NO5/c15-13(19-9-7-12-2-1-8-18-12)10-3-5-11(6-4-10)14(16)17/h3-6,12H,1-2,7-9H2/t12-/m1/s1
InChIKeyRXCDJIABEZTSQV-GFCCVEGCSA-N
MW265.26 g/mol
LogP2.32
Rot. Bonds5

About 2-[(2R)-oxolan-2-yl]ethyl 4-nitrobenzoate

2-[(2R)-oxolan-2-yl]ethyl 4-nitrobenzoate (PubChem CID 96528425) has the molecular formula C13H15NO5 and a molecular weight of 265.26 g/mol. Its IUPAC name is 2-[(2R)-oxolan-2-yl]ethyl 4-nitrobenzoate.

Molecular Properties

Compound Name2-[(2R)-oxolan-2-yl]ethyl 4-nitrobenzoate
PubChem CID96528425
Molecular FormulaC13H15NO5
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Name2-[(2R)-oxolan-2-yl]ethyl 4-nitrobenzoate
SMILESO=C(OCC[C@H]1CCCO1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H15NO5/c15-13(19-9-7-12-2-1-8-18-12)10-3-5-11(6-4-10)14(16)17/h3-6,12H,1-2,7-9H2/t12-/m1/s1
InChIKeyRXCDJIABEZTSQV-GFCCVEGCSA-N
XLogP2.32
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

[(2R)-oxolan-2-yl]methyl 4-nitrobenzoate
CID 36688887
[4-(oxolan-2-ylmethoxycarbonyl)phenyl] 3-nitrobenzoate
CID 17201532
[(2S)-oxolan-2-yl]methyl N-(4-nitrophenyl)carbamate
CID 7126263
[(2R)-morpholin-2-yl]methyl 4-nitrobenzoate
CID 66663133
[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 4-nitrobenzoate
CID 2653760
oxolan-2-ylmethyl 4-amino-3-nitrobenzoate
CID 42915193
1-(4-nitrophenyl)-2-(oxan-2-ylmethoxy)ethanone
CID 43798938
2-(oxolan-2-yl)ethyl 4-amino-2-methylbenzoate
CID 65166044
5-nitro-2-[2-(oxolan-2-yl)ethoxy]benzenesulfonamide
CID 65162906
2-(oxolan-2-yl)ethyl 3-amino-4-ethoxybenzoate
CID 65166568
cyclopent-3-en-1-ylmethyl 4-nitrobenzoate
CID 67395687
oxolan-2-ylmethyl 4-nitrobenzenesulfonate
CID 2827480

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-oxolan-2-yl]ethyl 4-nitrobenzoate?
The IUPAC name of 2-[(2R)-oxolan-2-yl]ethyl 4-nitrobenzoate (CID 96528425) is 2-[(2R)-oxolan-2-yl]ethyl 4-nitrobenzoate.
What is the SMILES notation for 2-[(2R)-oxolan-2-yl]ethyl 4-nitrobenzoate?
The canonical SMILES for 2-[(2R)-oxolan-2-yl]ethyl 4-nitrobenzoate is O=C(OCC[C@H]1CCCO1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[(2R)-oxolan-2-yl]ethyl 4-nitrobenzoate?
The InChIKey is RXCDJIABEZTSQV-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H15NO5/c15-13(19-9-7-12-2-1-8-18-12)10-3-5-11(6-4-10)14(16)17/h3-6,12H,1-2,7-9H2/t12-/m1/s1.
What are the key properties of 2-[(2R)-oxolan-2-yl]ethyl 4-nitrobenzoate?
2-[(2R)-oxolan-2-yl]ethyl 4-nitrobenzoate has a molecular weight of 265.26 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-oxolan-2-yl]ethyl 4-nitrobenzoate is sourced from PubChem (CID 96528425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).