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

C12H13NO5 — CID 36688887

IUPAC[(2R)-oxolan-2-yl]methyl 4-nitrobenzoate
SMILESO=C(OC[C@H]1CCCO1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H13NO5/c14-12(18-8-11-2-1-7-17-11)9-3-5-10(6-4-9)13(15)16/h3-6,11H,1-2,7-8H2/t11-/m1/s1
InChIKeyIYGVERJUFJHECS-LLVKDONJSA-N
MW251.24 g/mol
LogP1.93
Rot. Bonds4

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

[(2R)-oxolan-2-yl]methyl 4-nitrobenzoate (PubChem CID 36688887) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is [(2R)-oxolan-2-yl]methyl 4-nitrobenzoate.

Molecular Properties

Compound Name[(2R)-oxolan-2-yl]methyl 4-nitrobenzoate
PubChem CID36688887
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Name[(2R)-oxolan-2-yl]methyl 4-nitrobenzoate
SMILESO=C(OC[C@H]1CCCO1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H13NO5/c14-12(18-8-11-2-1-7-17-11)9-3-5-10(6-4-9)13(15)16/h3-6,11H,1-2,7-8H2/t11-/m1/s1
InChIKeyIYGVERJUFJHECS-LLVKDONJSA-N
XLogP1.93
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 51.93
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

2-[(2R)-oxolan-2-yl]ethyl 4-nitrobenzoate
CID 96528425
oxolan-2-ylmethyl 4-amino-3-nitrobenzoate
CID 42915193
[(2S)-oxolan-2-yl]methyl N-(4-nitrophenyl)carbamate
CID 7126263
[(2R)-morpholin-2-yl]methyl 4-nitrobenzoate
CID 66663133
[4-(oxolan-2-ylmethoxycarbonyl)phenyl] 3-nitrobenzoate
CID 17201532
oxolan-2-ylmethyl 4-aminobenzoate
CID 21240891
oxolan-2-ylmethyl 4-bromo-3-nitrobenzoate
CID 55032168
1-(4-nitrophenyl)-2-(oxan-2-ylmethoxy)ethanone
CID 43798938
oxolan-2-ylmethyl pyridine-4-carboxylate
CID 533036
oxolan-2-ylmethyl 4-nitrobenzenesulfonate
CID 2827480
oxolan-2-ylmethyl (2S)-2-(4-nitrophenyl)sulfonyloxypropanoate
CID 88611397
[(2R)-oxolan-2-yl]methyl 4-(dimethylsulfamoyl)benzoate
CID 2375035

Frequently Asked Questions

What is the IUPAC name of [(2R)-oxolan-2-yl]methyl 4-nitrobenzoate?
The IUPAC name of [(2R)-oxolan-2-yl]methyl 4-nitrobenzoate (CID 36688887) is [(2R)-oxolan-2-yl]methyl 4-nitrobenzoate.
What is the SMILES notation for [(2R)-oxolan-2-yl]methyl 4-nitrobenzoate?
The canonical SMILES for [(2R)-oxolan-2-yl]methyl 4-nitrobenzoate is O=C(OC[C@H]1CCCO1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(2R)-oxolan-2-yl]methyl 4-nitrobenzoate?
The InChIKey is IYGVERJUFJHECS-LLVKDONJSA-N. The full InChI is InChI=1S/C12H13NO5/c14-12(18-8-11-2-1-7-17-11)9-3-5-10(6-4-9)13(15)16/h3-6,11H,1-2,7-8H2/t11-/m1/s1.
What are the key properties of [(2R)-oxolan-2-yl]methyl 4-nitrobenzoate?
[(2R)-oxolan-2-yl]methyl 4-nitrobenzoate has a molecular weight of 251.24 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-oxolan-2-yl]methyl 4-nitrobenzoate is sourced from PubChem (CID 36688887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).