5-(4-chloro-3-fluorophenoxy)-2-nitrobenzoic acid

C13H7ClFNO5 — CID 82717911

IUPAC5-(4-chloro-3-fluorophenoxy)-2-nitrobenzoic acid
SMILESO=C(O)c1cc(Oc2ccc(Cl)c(F)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H7ClFNO5/c14-10-3-1-8(6-11(10)15)21-7-2-4-12(16(19)20)9(5-7)13(17)18/h1-6H,(H,17,18)
InChIKeyBJGCCKAWYDFHEM-UHFFFAOYSA-N
MW311.65 g/mol
LogP3.88
Rot. Bonds4

About 5-(4-chloro-3-fluorophenoxy)-2-nitrobenzoic acid

5-(4-chloro-3-fluorophenoxy)-2-nitrobenzoic acid (PubChem CID 82717911) has the molecular formula C13H7ClFNO5 and a molecular weight of 311.65 g/mol. Its IUPAC name is 5-(4-chloro-3-fluorophenoxy)-2-nitrobenzoic acid.

Molecular Properties

Compound Name5-(4-chloro-3-fluorophenoxy)-2-nitrobenzoic acid
PubChem CID82717911
Molecular FormulaC13H7ClFNO5
Molecular Weight311.65 g/mol
Exact Mass311.00
IUPAC Name5-(4-chloro-3-fluorophenoxy)-2-nitrobenzoic acid
SMILESO=C(O)c1cc(Oc2ccc(Cl)c(F)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H7ClFNO5/c14-10-3-1-8(6-11(10)15)21-7-2-4-12(16(19)20)9(5-7)13(17)18/h1-6H,(H,17,18)
InChIKeyBJGCCKAWYDFHEM-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

5-(4-bromo-3-fluorophenoxy)-2-nitrobenzoic acid
CID 65203349
5-(3-fluorophenoxy)-2-nitrobenzoic acid
CID 16795814
2-chloro-4-(4-chloro-3-fluorophenoxy)benzoic acid
CID 82726948
5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid chloride
CID 86739293
5-(2-chloro-4-methylphenoxy)-2-nitrobenzoic acid
CID 18336652
5-(4-chloro-2-methylphenoxy)-2-nitrobenzoic acid
CID 29302699
5-[(3-chloro-4-pyridinyl)oxy]-2-nitrobenzoic acid
CID 107077869
5-(3-iodophenoxy)-2-nitrobenzoic acid
CID 43216913
5-(3,6-dichloropyridazin-4-yl)oxy-2-nitrobenzoic acid
CID 107077783
5-[2-chloro-4-(2,2,2-trifluoroacetyl)phenoxy]-2-nitrobenzoic acid
CID 20519125
CID 91046691
CID 91046691
5-[(4-chlorophenyl)methoxy]-2-nitrobenzoic acid
CID 65125040

Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-3-fluorophenoxy)-2-nitrobenzoic acid?
The IUPAC name of 5-(4-chloro-3-fluorophenoxy)-2-nitrobenzoic acid (CID 82717911) is 5-(4-chloro-3-fluorophenoxy)-2-nitrobenzoic acid.
What is the SMILES notation for 5-(4-chloro-3-fluorophenoxy)-2-nitrobenzoic acid?
The canonical SMILES for 5-(4-chloro-3-fluorophenoxy)-2-nitrobenzoic acid is O=C(O)c1cc(Oc2ccc(Cl)c(F)c2)ccc1[N+](=O)[O-].
What is the InChIKey of 5-(4-chloro-3-fluorophenoxy)-2-nitrobenzoic acid?
The InChIKey is BJGCCKAWYDFHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClFNO5/c14-10-3-1-8(6-11(10)15)21-7-2-4-12(16(19)20)9(5-7)13(17)18/h1-6H,(H,17,18).
What are the key properties of 5-(4-chloro-3-fluorophenoxy)-2-nitrobenzoic acid?
5-(4-chloro-3-fluorophenoxy)-2-nitrobenzoic 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 5-(4-chloro-3-fluorophenoxy)-2-nitrobenzoic acid is sourced from PubChem (CID 82717911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).