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

C13H7ClFNO5 — CID 116688858

IUPAC3-(3-chloro-2-fluorophenoxy)-4-nitrobenzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])c(Oc2cccc(Cl)c2F)c1
InChIInChI=1S/C13H7ClFNO5/c14-8-2-1-3-10(12(8)15)21-11-6-7(13(17)18)4-5-9(11)16(19)20/h1-6H,(H,17,18)
InChIKeyXQTKJXACNVASGP-UHFFFAOYSA-N
MW311.65 g/mol
LogP3.88
Rot. Bonds4

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

3-(3-chloro-2-fluorophenoxy)-4-nitrobenzoic acid (PubChem CID 116688858) has the molecular formula C13H7ClFNO5 and a molecular weight of 311.65 g/mol. Its IUPAC name is 3-(3-chloro-2-fluorophenoxy)-4-nitrobenzoic acid.

Molecular Properties

Compound Name3-(3-chloro-2-fluorophenoxy)-4-nitrobenzoic acid
PubChem CID116688858
Molecular FormulaC13H7ClFNO5
Molecular Weight311.65 g/mol
Exact Mass311.00
IUPAC Name3-(3-chloro-2-fluorophenoxy)-4-nitrobenzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])c(Oc2cccc(Cl)c2F)c1
InChIInChI=1S/C13H7ClFNO5/c14-8-2-1-3-10(12(8)15)21-11-6-7(13(17)18)4-5-9(11)16(19)20/h1-6H,(H,17,18)
InChIKeyXQTKJXACNVASGP-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'}

Analyze 3-(3-chloro-2-fluorophenoxy)-4-nitrobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2,3-dichlorophenoxy)-4-nitrobenzoic acid
CID 82777157
3-chloro-4-(5-fluoro-2-nitrophenoxy)benzoic acid
CID 62378183
4-(2-chloro-4-fluorophenoxy)-3-nitrobenzoic acid
CID 45444223
[2-chloro-6-(5-fluoro-2-nitrophenoxy)phenyl]methanol
CID 61031552
3-chloro-4-[(3-chloro-2-fluorophenoxy)methyl]benzoic acid
CID 102670254
5-(3-chloro-2-fluorophenoxy)-2-nitroaniline
CID 106752111
3-[(6-methyl-2-pyridinyl)oxy]-4-nitrobenzoic acid
CID 107078079
3-[(5-chloro-3-pyridinyl)oxy]-4-nitrobenzoic acid
CID 82781472
4-(5-chloro-2-nitrophenoxy)benzoic acid
CID 62306362
3-(3-cyanophenoxy)-4-nitrobenzoic acid
CID 82776901
1-chloro-3-(3-chloro-2-fluorophenoxy)-2-fluorobenzene
CID 141078897
2-(5-chloro-2-nitrophenoxy)-4-fluorobenzoic acid
CID 107016662

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-fluorophenoxy)-4-nitrobenzoic acid?
The IUPAC name of 3-(3-chloro-2-fluorophenoxy)-4-nitrobenzoic acid (CID 116688858) is 3-(3-chloro-2-fluorophenoxy)-4-nitrobenzoic acid.
What is the SMILES notation for 3-(3-chloro-2-fluorophenoxy)-4-nitrobenzoic acid?
The canonical SMILES for 3-(3-chloro-2-fluorophenoxy)-4-nitrobenzoic acid is O=C(O)c1ccc([N+](=O)[O-])c(Oc2cccc(Cl)c2F)c1.
What is the InChIKey of 3-(3-chloro-2-fluorophenoxy)-4-nitrobenzoic acid?
The InChIKey is XQTKJXACNVASGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClFNO5/c14-8-2-1-3-10(12(8)15)21-11-6-7(13(17)18)4-5-9(11)16(19)20/h1-6H,(H,17,18).
What are the key properties of 3-(3-chloro-2-fluorophenoxy)-4-nitrobenzoic acid?
3-(3-chloro-2-fluorophenoxy)-4-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 3-(3-chloro-2-fluorophenoxy)-4-nitrobenzoic acid is sourced from PubChem (CID 116688858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).