2-chloro-6-(2-fluoro-6-nitrophenoxy)benzoic acid

C13H7ClFNO5 — CID 104831894

IUPAC2-chloro-6-(2-fluoro-6-nitrophenoxy)benzoic acid
SMILESO=C(O)c1c(Cl)cccc1Oc1c(F)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H7ClFNO5/c14-7-3-1-6-10(11(7)13(17)18)21-12-8(15)4-2-5-9(12)16(19)20/h1-6H,(H,17,18)
InChIKeyNAKVYNCYIJVKOH-UHFFFAOYSA-N
MW311.65 g/mol
LogP3.88
Rot. Bonds4

About 2-chloro-6-(2-fluoro-6-nitrophenoxy)benzoic acid

2-chloro-6-(2-fluoro-6-nitrophenoxy)benzoic acid (PubChem CID 104831894) has the molecular formula C13H7ClFNO5 and a molecular weight of 311.65 g/mol. Its IUPAC name is 2-chloro-6-(2-fluoro-6-nitrophenoxy)benzoic acid.

Molecular Properties

Compound Name2-chloro-6-(2-fluoro-6-nitrophenoxy)benzoic acid
PubChem CID104831894
Molecular FormulaC13H7ClFNO5
Molecular Weight311.65 g/mol
Exact Mass311.00
IUPAC Name2-chloro-6-(2-fluoro-6-nitrophenoxy)benzoic acid
SMILESO=C(O)c1c(Cl)cccc1Oc1c(F)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H7ClFNO5/c14-7-3-1-6-10(11(7)13(17)18)21-12-8(15)4-2-5-9(12)16(19)20/h1-6H,(H,17,18)
InChIKeyNAKVYNCYIJVKOH-UHFFFAOYSA-N
XLogP3.88
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.65
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-chloro-6-(2-fluoro-4-nitrophenoxy)benzoic acid
CID 61037465
2-chloro-6-nitrobenzoic acid
CID 170923318
2-fluoro-6-nitrobenzoic acid
CID 603758
[2-(2-fluoro-6-nitrophenoxy)phenyl]methanol
CID 104831942
2-fluoro-6-(3-fluoro-4-nitrophenoxy)benzoic acid
CID 79515988
2-fluoro-6-(1-methyl-4-nitropyrazol-3-yl)oxybenzoic acid
CID 107016353
3-(2-fluoro-6-nitrophenoxy)pyrazine-2-carboxylic acid
CID 104832435
(1R)-1-[2-(2-chloro-6-nitrophenoxy)-6-fluorophenyl]ethanamine
CID 107717146
1-[2-(2-fluoro-6-nitrophenoxy)phenyl]propan-1-one
CID 104831813
(1S)-1-[3-chloro-4-(2-fluoro-6-nitrophenoxy)phenyl]ethanol
CID 104831920
2-(2-fluoro-6-nitrophenoxy)benzaldehyde
CID 104831883
2,3,5-trichloro-6-(2-fluoro-6-nitrophenoxy)pyridine
CID 102749797

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(2-fluoro-6-nitrophenoxy)benzoic acid?
The IUPAC name of 2-chloro-6-(2-fluoro-6-nitrophenoxy)benzoic acid (CID 104831894) is 2-chloro-6-(2-fluoro-6-nitrophenoxy)benzoic acid.
What is the SMILES notation for 2-chloro-6-(2-fluoro-6-nitrophenoxy)benzoic acid?
The canonical SMILES for 2-chloro-6-(2-fluoro-6-nitrophenoxy)benzoic acid is O=C(O)c1c(Cl)cccc1Oc1c(F)cccc1[N+](=O)[O-].
What is the InChIKey of 2-chloro-6-(2-fluoro-6-nitrophenoxy)benzoic acid?
The InChIKey is NAKVYNCYIJVKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClFNO5/c14-7-3-1-6-10(11(7)13(17)18)21-12-8(15)4-2-5-9(12)16(19)20/h1-6H,(H,17,18).
What are the key properties of 2-chloro-6-(2-fluoro-6-nitrophenoxy)benzoic acid?
2-chloro-6-(2-fluoro-6-nitrophenoxy)benzoic acid has a molecular weight of 311.65 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(2-fluoro-6-nitrophenoxy)benzoic acid is sourced from PubChem (CID 104831894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).