2-fluoro-4-nitro-5-(oxan-2-ylmethoxy)benzoic acid

C13H14FNO6 — CID 104699154

IUPAC2-fluoro-4-nitro-5-(oxan-2-ylmethoxy)benzoic acid
SMILESO=C(O)c1cc(OCC2CCCCO2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C13H14FNO6/c14-10-6-11(15(18)19)12(5-9(10)13(16)17)21-7-8-3-1-2-4-20-8/h5-6,8H,1-4,7H2,(H,16,17)
InChIKeyQJYAEMBRGHUTAH-UHFFFAOYSA-N
MW299.25 g/mol
LogP2.38
Rot. Bonds5

About 2-fluoro-4-nitro-5-(oxan-2-ylmethoxy)benzoic acid

2-fluoro-4-nitro-5-(oxan-2-ylmethoxy)benzoic acid (PubChem CID 104699154) has the molecular formula C13H14FNO6 and a molecular weight of 299.25 g/mol. Its IUPAC name is 2-fluoro-4-nitro-5-(oxan-2-ylmethoxy)benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-nitro-5-(oxan-2-ylmethoxy)benzoic acid
PubChem CID104699154
Molecular FormulaC13H14FNO6
Molecular Weight299.25 g/mol
Exact Mass299.08
IUPAC Name2-fluoro-4-nitro-5-(oxan-2-ylmethoxy)benzoic acid
SMILESO=C(O)c1cc(OCC2CCCCO2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C13H14FNO6/c14-10-6-11(15(18)19)12(5-9(10)13(16)17)21-7-8-3-1-2-4-20-8/h5-6,8H,1-4,7H2,(H,16,17)
InChIKeyQJYAEMBRGHUTAH-UHFFFAOYSA-N
XLogP2.38
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 52.38
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-4-nitro-5-(oxan-2-ylmethylamino)benzoic acid
CID 104699844
5-(2-cyclobutylethoxy)-2-fluoro-4-nitrobenzoic acid
CID 106200396
2-[(2,4-dinitrophenoxy)methyl]oxane
CID 15869090
5-cyclopropyloxy-2-fluoro-4-nitrobenzoic acid
CID 170396033
2-fluoro-4-nitro-5-pentoxybenzoic acid
CID 104699187
5-methyl-2-(oxan-2-ylmethoxy)benzoic acid
CID 55025159
5-but-3-ynoxy-2-fluoro-4-nitrobenzoic acid
CID 106794662
2-nitro-5-(oxan-2-ylmethoxy)benzonitrile
CID 115501400
2-methyl-5-nitro-4-(oxolan-2-ylmethoxy)benzenesulfonamide
CID 43342372
2-amino-4-methoxy-5-(oxolan-2-ylmethoxy)benzoic acid
CID 43380107
5-[cyclopentyl(methyl)amino]-2-fluoro-4-nitrobenzoic acid
CID 104699642
2-fluoro-5-(2-methylpentoxy)-4-nitrobenzoic acid
CID 103283258

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-nitro-5-(oxan-2-ylmethoxy)benzoic acid?
The IUPAC name of 2-fluoro-4-nitro-5-(oxan-2-ylmethoxy)benzoic acid (CID 104699154) is 2-fluoro-4-nitro-5-(oxan-2-ylmethoxy)benzoic acid.
What is the SMILES notation for 2-fluoro-4-nitro-5-(oxan-2-ylmethoxy)benzoic acid?
The canonical SMILES for 2-fluoro-4-nitro-5-(oxan-2-ylmethoxy)benzoic acid is O=C(O)c1cc(OCC2CCCCO2)c([N+](=O)[O-])cc1F.
What is the InChIKey of 2-fluoro-4-nitro-5-(oxan-2-ylmethoxy)benzoic acid?
The InChIKey is QJYAEMBRGHUTAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO6/c14-10-6-11(15(18)19)12(5-9(10)13(16)17)21-7-8-3-1-2-4-20-8/h5-6,8H,1-4,7H2,(H,16,17).
What are the key properties of 2-fluoro-4-nitro-5-(oxan-2-ylmethoxy)benzoic acid?
2-fluoro-4-nitro-5-(oxan-2-ylmethoxy)benzoic acid has a molecular weight of 299.25 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-nitro-5-(oxan-2-ylmethoxy)benzoic acid is sourced from PubChem (CID 104699154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).