2-fluoro-5-nitro-4-(oxetan-3-yloxy)benzoic acid

C10H8FNO6 — CID 102605814

IUPAC2-fluoro-5-nitro-4-(oxetan-3-yloxy)benzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])c(OC2COC2)cc1F
InChIInChI=1S/C10H8FNO6/c11-7-2-9(18-5-3-17-4-5)8(12(15)16)1-6(7)10(13)14/h1-2,5H,3-4H2,(H,13,14)
InChIKeyXMEPNSHZUUTYMF-UHFFFAOYSA-N
MW257.17 g/mol
LogP1.21
Rot. Bonds4

About 2-fluoro-5-nitro-4-(oxetan-3-yloxy)benzoic acid

2-fluoro-5-nitro-4-(oxetan-3-yloxy)benzoic acid (PubChem CID 102605814) has the molecular formula C10H8FNO6 and a molecular weight of 257.17 g/mol. Its IUPAC name is 2-fluoro-5-nitro-4-(oxetan-3-yloxy)benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-nitro-4-(oxetan-3-yloxy)benzoic acid
PubChem CID102605814
Molecular FormulaC10H8FNO6
Molecular Weight257.17 g/mol
Exact Mass257.03
IUPAC Name2-fluoro-5-nitro-4-(oxetan-3-yloxy)benzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])c(OC2COC2)cc1F
InChIInChI=1S/C10H8FNO6/c11-7-2-9(18-5-3-17-4-5)8(12(15)16)1-6(7)10(13)14/h1-2,5H,3-4H2,(H,13,14)
InChIKeyXMEPNSHZUUTYMF-UHFFFAOYSA-N
XLogP1.21
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.17
LogP ≤ 51.21
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

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CID 170396033
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5-cyclobutyloxy-4-fluoro-2-nitrobenzoic acid
CID 62116825
2-fluoro-4-(1-methylpyrazol-4-yl)oxy-5-nitrobenzoic acid
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CID 102606558
5-(2-cyclobutylethoxy)-2-fluoro-4-nitrobenzoic acid
CID 106200396
4-cyano-2-fluoro-5-nitrobenzoic acid
CID 45073549
2-fluoro-5-morpholin-4-yl-4-nitrobenzoic acid
CID 104699515
2-fluoro-4-nitro-5-sulfanylbenzoic acid
CID 104700205
2-fluoro-4-nitro-5-(oxan-2-ylmethoxy)benzoic acid
CID 104699154
5-methoxy-2-nitro-4-(oxan-4-yloxy)benzoic acid
CID 63937650

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-nitro-4-(oxetan-3-yloxy)benzoic acid?
The IUPAC name of 2-fluoro-5-nitro-4-(oxetan-3-yloxy)benzoic acid (CID 102605814) is 2-fluoro-5-nitro-4-(oxetan-3-yloxy)benzoic acid.
What is the SMILES notation for 2-fluoro-5-nitro-4-(oxetan-3-yloxy)benzoic acid?
The canonical SMILES for 2-fluoro-5-nitro-4-(oxetan-3-yloxy)benzoic acid is O=C(O)c1cc([N+](=O)[O-])c(OC2COC2)cc1F.
What is the InChIKey of 2-fluoro-5-nitro-4-(oxetan-3-yloxy)benzoic acid?
The InChIKey is XMEPNSHZUUTYMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8FNO6/c11-7-2-9(18-5-3-17-4-5)8(12(15)16)1-6(7)10(13)14/h1-2,5H,3-4H2,(H,13,14).
What are the key properties of 2-fluoro-5-nitro-4-(oxetan-3-yloxy)benzoic acid?
2-fluoro-5-nitro-4-(oxetan-3-yloxy)benzoic acid has a molecular weight of 257.17 g/mol, XLogP of 1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-nitro-4-(oxetan-3-yloxy)benzoic acid is sourced from PubChem (CID 102605814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).