5-[(2-methyl-3-nitrophenoxy)methyl]oxolane-2-carboxylic acid

C13H15NO6 — CID 62299765

IUPAC5-[(2-methyl-3-nitrophenoxy)methyl]oxolane-2-carboxylic acid
SMILESCc1c(OCC2CCC(C(=O)O)O2)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H15NO6/c1-8-10(14(17)18)3-2-4-11(8)19-7-9-5-6-12(20-9)13(15)16/h2-4,9,12H,5-7H2,1H3,(H,15,16)
InChIKeyFHDZQBYLAROICI-UHFFFAOYSA-N
MW281.26 g/mol
LogP1.91
Rot. Bonds5

About 5-[(2-methyl-3-nitrophenoxy)methyl]oxolane-2-carboxylic acid

5-[(2-methyl-3-nitrophenoxy)methyl]oxolane-2-carboxylic acid (PubChem CID 62299765) has the molecular formula C13H15NO6 and a molecular weight of 281.26 g/mol. Its IUPAC name is 5-[(2-methyl-3-nitrophenoxy)methyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name5-[(2-methyl-3-nitrophenoxy)methyl]oxolane-2-carboxylic acid
PubChem CID62299765
Molecular FormulaC13H15NO6
Molecular Weight281.26 g/mol
Exact Mass281.09
IUPAC Name5-[(2-methyl-3-nitrophenoxy)methyl]oxolane-2-carboxylic acid
SMILESCc1c(OCC2CCC(C(=O)O)O2)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H15NO6/c1-8-10(14(17)18)3-2-4-11(8)19-7-9-5-6-12(20-9)13(15)16/h2-4,9,12H,5-7H2,1H3,(H,15,16)
InChIKeyFHDZQBYLAROICI-UHFFFAOYSA-N
XLogP1.91
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 51.91
H-Bond Donors ≤ 51
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,5S)-5-[(2-methyl-3-nitrophenyl)carbamoyl]oxolane-2-carboxylic acid
CID 102944510
5-[(5-methyl-2-nitrophenoxy)methyl]oxolane-2-carbohydrazide
CID 63576465
2-(2-methyl-3-nitrophenoxy)acetamide
CID 47214184
2,2-dimethyl-3-(2-methyl-3-nitrophenoxy)propanoic acid
CID 79622273
1-(bromomethoxy)-2-methyl-3-nitrobenzene
CID 67096067
4-[2-(2-methyl-3-nitrophenoxy)ethyl]piperidine
CID 105061214
5-[(3-methyl-4-nitrophenoxy)methyl]oxolane-2-carbohydrazide
CID 63574932
(2R)-1-(2-methyl-3-nitrophenoxy)propan-2-ol
CID 106933007
3-[2-(2-methyl-3-nitrophenoxy)ethyl]pyrrolidine
CID 114796519
5-[(4-methyl-5-nitro-2-oxo-1-pyridinyl)methyl]oxolane-2-carboxylic acid
CID 79356052
1-(3-bromopropoxy)-2-methyl-3-nitrobenzene
CID 43437961
(2R)-3-(2-methyl-3-nitrophenoxy)propane-1,2-diol
CID 13192797

Frequently Asked Questions

What is the IUPAC name of 5-[(2-methyl-3-nitrophenoxy)methyl]oxolane-2-carboxylic acid?
The IUPAC name of 5-[(2-methyl-3-nitrophenoxy)methyl]oxolane-2-carboxylic acid (CID 62299765) is 5-[(2-methyl-3-nitrophenoxy)methyl]oxolane-2-carboxylic acid.
What is the SMILES notation for 5-[(2-methyl-3-nitrophenoxy)methyl]oxolane-2-carboxylic acid?
The canonical SMILES for 5-[(2-methyl-3-nitrophenoxy)methyl]oxolane-2-carboxylic acid is Cc1c(OCC2CCC(C(=O)O)O2)cccc1[N+](=O)[O-].
What is the InChIKey of 5-[(2-methyl-3-nitrophenoxy)methyl]oxolane-2-carboxylic acid?
The InChIKey is FHDZQBYLAROICI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO6/c1-8-10(14(17)18)3-2-4-11(8)19-7-9-5-6-12(20-9)13(15)16/h2-4,9,12H,5-7H2,1H3,(H,15,16).
What are the key properties of 5-[(2-methyl-3-nitrophenoxy)methyl]oxolane-2-carboxylic acid?
5-[(2-methyl-3-nitrophenoxy)methyl]oxolane-2-carboxylic acid has a molecular weight of 281.26 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methyl-3-nitrophenoxy)methyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 62299765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).