2-nitro-6-[2-(oxolan-2-yl)ethoxy]benzoic acid

C13H15NO6 — CID 107341160

IUPAC2-nitro-6-[2-(oxolan-2-yl)ethoxy]benzoic acid
SMILESO=C(O)c1c(OCCC2CCCO2)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H15NO6/c15-13(16)12-10(14(17)18)4-1-5-11(12)20-8-6-9-3-2-7-19-9/h1,4-5,9H,2-3,6-8H2,(H,15,16)
InChIKeyDJCLGJPLZNDKDC-UHFFFAOYSA-N
MW281.26 g/mol
LogP2.24
Rot. Bonds6

About 2-nitro-6-[2-(oxolan-2-yl)ethoxy]benzoic acid

2-nitro-6-[2-(oxolan-2-yl)ethoxy]benzoic acid (PubChem CID 107341160) has the molecular formula C13H15NO6 and a molecular weight of 281.26 g/mol. Its IUPAC name is 2-nitro-6-[2-(oxolan-2-yl)ethoxy]benzoic acid.

Molecular Properties

Compound Name2-nitro-6-[2-(oxolan-2-yl)ethoxy]benzoic acid
PubChem CID107341160
Molecular FormulaC13H15NO6
Molecular Weight281.26 g/mol
Exact Mass281.09
IUPAC Name2-nitro-6-[2-(oxolan-2-yl)ethoxy]benzoic acid
SMILESO=C(O)c1c(OCCC2CCCO2)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H15NO6/c15-13(16)12-10(14(17)18)4-1-5-11(12)20-8-6-9-3-2-7-19-9/h1,4-5,9H,2-3,6-8H2,(H,15,16)
InChIKeyDJCLGJPLZNDKDC-UHFFFAOYSA-N
XLogP2.24
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 52.24
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

2-fluoro-6-[2-(oxolan-2-yl)ethoxy]benzoic acid
CID 107014133
2-nitro-6-[(oxolan-2-ylmethylamino)methyl]benzoic acid
CID 103234743
2-(3-fluoropropoxy)-6-nitrobenzoic acid
CID 107341286
2-(3-morpholin-4-ylpropoxy)-6-nitrobenzoic acid
CID 175238425
(2S)-2-[2-(4-methoxy-2-nitrophenoxy)ethyl]oxolane
CID 99826412
2-nitro-6-octadecoxybenzoic acid
CID 68844040
3-nitro-2-[2-(oxolan-2-yl)ethylamino]benzoic acid
CID 115932332
2-cyclohexyloxy-6-nitrobenzoic acid
CID 107341200
2-(3-ethylsulfonylpropoxy)-6-nitrobenzoic acid
CID 107341226
2-(3-methylsulfonylpropoxy)-6-nitrobenzoic acid
CID 107341239
2-nitro-6-[[(2R)-oxolan-2-yl]methoxy]benzonitrile
CID 124561898
(2R)-2-[3-(2,4-dinitrophenoxy)propyl]oxolane
CID 94037055

Frequently Asked Questions

What is the IUPAC name of 2-nitro-6-[2-(oxolan-2-yl)ethoxy]benzoic acid?
The IUPAC name of 2-nitro-6-[2-(oxolan-2-yl)ethoxy]benzoic acid (CID 107341160) is 2-nitro-6-[2-(oxolan-2-yl)ethoxy]benzoic acid.
What is the SMILES notation for 2-nitro-6-[2-(oxolan-2-yl)ethoxy]benzoic acid?
The canonical SMILES for 2-nitro-6-[2-(oxolan-2-yl)ethoxy]benzoic acid is O=C(O)c1c(OCCC2CCCO2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-6-[2-(oxolan-2-yl)ethoxy]benzoic acid?
The InChIKey is DJCLGJPLZNDKDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO6/c15-13(16)12-10(14(17)18)4-1-5-11(12)20-8-6-9-3-2-7-19-9/h1,4-5,9H,2-3,6-8H2,(H,15,16).
What are the key properties of 2-nitro-6-[2-(oxolan-2-yl)ethoxy]benzoic acid?
2-nitro-6-[2-(oxolan-2-yl)ethoxy]benzoic acid has a molecular weight of 281.26 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-6-[2-(oxolan-2-yl)ethoxy]benzoic acid is sourced from PubChem (CID 107341160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).