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

C13H7BrFNO5 — CID 65203349

IUPAC5-(4-bromo-3-fluorophenoxy)-2-nitrobenzoic acid
SMILESO=C(O)c1cc(Oc2ccc(Br)c(F)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H7BrFNO5/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)
InChIKeyJCNCTIJQCPJWLW-UHFFFAOYSA-N
MW356.10 g/mol
LogP3.99
Rot. Bonds4

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

5-(4-bromo-3-fluorophenoxy)-2-nitrobenzoic acid (PubChem CID 65203349) has the molecular formula C13H7BrFNO5 and a molecular weight of 356.10 g/mol. Its IUPAC name is 5-(4-bromo-3-fluorophenoxy)-2-nitrobenzoic acid.

Molecular Properties

Compound Name5-(4-bromo-3-fluorophenoxy)-2-nitrobenzoic acid
PubChem CID65203349
Molecular FormulaC13H7BrFNO5
Molecular Weight356.10 g/mol
Exact Mass354.95
IUPAC Name5-(4-bromo-3-fluorophenoxy)-2-nitrobenzoic acid
SMILESO=C(O)c1cc(Oc2ccc(Br)c(F)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H7BrFNO5/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)
InChIKeyJCNCTIJQCPJWLW-UHFFFAOYSA-N
XLogP3.99
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.10
LogP ≤ 53.99
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-chloro-3-fluorophenoxy)-2-nitrobenzoic acid
CID 82717911
5-(3-fluorophenoxy)-2-nitrobenzoic acid
CID 16795814
2-bromo-4-(4-bromo-3-fluorophenoxy)benzoic acid
CID 107282562
4-(4-bromo-3-fluorophenoxy)-3-nitrobenzoic acid
CID 65203894
3-bromo-5-(3-fluoro-4-nitrophenoxy)benzoic acid
CID 102823670
6-(4-bromo-3-fluorophenoxy)-N-methyl-5-nitropyridin-2-amine
CID 80877339
5-(3-iodophenoxy)-2-nitrobenzoic acid
CID 43216913
3-(3-fluoro-4-nitrophenoxy)benzoic acid
CID 63941299
5-[(3-bromo-5-chloro-2-pyridinyl)oxy]-2-nitrobenzoic acid
CID 107077846
CID 91046691
CID 91046691
5-(4-chloro-2-methylphenoxy)-2-nitrobenzoic acid
CID 29302699
2-fluoro-4-(4-fluoro-2-nitrophenoxy)benzoic acid
CID 104629670

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromo-3-fluorophenoxy)-2-nitrobenzoic acid?
The IUPAC name of 5-(4-bromo-3-fluorophenoxy)-2-nitrobenzoic acid (CID 65203349) is 5-(4-bromo-3-fluorophenoxy)-2-nitrobenzoic acid.
What is the SMILES notation for 5-(4-bromo-3-fluorophenoxy)-2-nitrobenzoic acid?
The canonical SMILES for 5-(4-bromo-3-fluorophenoxy)-2-nitrobenzoic acid is O=C(O)c1cc(Oc2ccc(Br)c(F)c2)ccc1[N+](=O)[O-].
What is the InChIKey of 5-(4-bromo-3-fluorophenoxy)-2-nitrobenzoic acid?
The InChIKey is JCNCTIJQCPJWLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrFNO5/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-bromo-3-fluorophenoxy)-2-nitrobenzoic acid?
5-(4-bromo-3-fluorophenoxy)-2-nitrobenzoic acid has a molecular weight of 356.10 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromo-3-fluorophenoxy)-2-nitrobenzoic acid is sourced from PubChem (CID 65203349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).