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

C13H7BrFNO5 — CID 83231977

IUPAC2-(3-bromo-4-fluorophenoxy)-5-nitrobenzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])ccc1Oc1ccc(F)c(Br)c1
InChIInChI=1S/C13H7BrFNO5/c14-10-6-8(2-3-11(10)15)21-12-4-1-7(16(19)20)5-9(12)13(17)18/h1-6H,(H,17,18)
InChIKeyUVWHAZCPLUQVCU-UHFFFAOYSA-N
MW356.10 g/mol
LogP3.99
Rot. Bonds4

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

2-(3-bromo-4-fluorophenoxy)-5-nitrobenzoic acid (PubChem CID 83231977) has the molecular formula C13H7BrFNO5 and a molecular weight of 356.10 g/mol. Its IUPAC name is 2-(3-bromo-4-fluorophenoxy)-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-(3-bromo-4-fluorophenoxy)-5-nitrobenzoic acid
PubChem CID83231977
Molecular FormulaC13H7BrFNO5
Molecular Weight356.10 g/mol
Exact Mass354.95
IUPAC Name2-(3-bromo-4-fluorophenoxy)-5-nitrobenzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])ccc1Oc1ccc(F)c(Br)c1
InChIInChI=1S/C13H7BrFNO5/c14-10-6-8(2-3-11(10)15)21-12-4-1-7(16(19)20)5-9(12)13(17)18/h1-6H,(H,17,18)
InChIKeyUVWHAZCPLUQVCU-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

2-(3,4-difluorophenoxy)-5-nitrobenzoic acid
CID 43399553
2-(3-fluoro-4-methylphenoxy)-5-nitrobenzoic acid
CID 107168817
2-(3-bromo-4-fluorophenoxy)-5-nitroaniline
CID 83233807
2-(3-bromo-4-fluorophenoxy)-5-nitropyridine-3-carboxylic acid
CID 104629546
5-fluoro-2-(4-nitrophenoxy)benzoic acid
CID 61032286
2-bromo-4-(2-chloro-4-nitrophenoxy)benzoic acid
CID 107282520
5-chloro-2-(2-fluoro-4-nitrophenoxy)benzoic acid
CID 61395827
2-(6-cyanonaphthalen-2-yl)oxy-5-nitrobenzoic acid
CID 139963516
4-bromo-2-(3-bromo-4-fluorophenoxy)benzoic acid
CID 83234465
1-[2-(4-bromo-3-methylphenoxy)-5-nitrophenyl]ethanone
CID 83136228
2-methoxy-5-nitrobenzoic acid;zinc
CID 67791241
2-bromo-4-(4-chloro-2-nitrophenoxy)-1-fluorobenzene
CID 83235030

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-fluorophenoxy)-5-nitrobenzoic acid?
The IUPAC name of 2-(3-bromo-4-fluorophenoxy)-5-nitrobenzoic acid (CID 83231977) is 2-(3-bromo-4-fluorophenoxy)-5-nitrobenzoic acid.
What is the SMILES notation for 2-(3-bromo-4-fluorophenoxy)-5-nitrobenzoic acid?
The canonical SMILES for 2-(3-bromo-4-fluorophenoxy)-5-nitrobenzoic acid is O=C(O)c1cc([N+](=O)[O-])ccc1Oc1ccc(F)c(Br)c1.
What is the InChIKey of 2-(3-bromo-4-fluorophenoxy)-5-nitrobenzoic acid?
The InChIKey is UVWHAZCPLUQVCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrFNO5/c14-10-6-8(2-3-11(10)15)21-12-4-1-7(16(19)20)5-9(12)13(17)18/h1-6H,(H,17,18).
What are the key properties of 2-(3-bromo-4-fluorophenoxy)-5-nitrobenzoic acid?
2-(3-bromo-4-fluorophenoxy)-5-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 2-(3-bromo-4-fluorophenoxy)-5-nitrobenzoic acid is sourced from PubChem (CID 83231977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).