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

C13H7ClFNO5 — CID 107186648

IUPAC3-chloro-2-(2-fluorophenoxy)-5-nitrobenzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])cc(Cl)c1Oc1ccccc1F
InChIInChI=1S/C13H7ClFNO5/c14-9-6-7(16(19)20)5-8(13(17)18)12(9)21-11-4-2-1-3-10(11)15/h1-6H,(H,17,18)
InChIKeyAYYAFTFJBGIMHM-UHFFFAOYSA-N
MW311.65 g/mol
LogP3.88
Rot. Bonds4

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

3-chloro-2-(2-fluorophenoxy)-5-nitrobenzoic acid (PubChem CID 107186648) has the molecular formula C13H7ClFNO5 and a molecular weight of 311.65 g/mol. Its IUPAC name is 3-chloro-2-(2-fluorophenoxy)-5-nitrobenzoic acid.

Molecular Properties

Compound Name3-chloro-2-(2-fluorophenoxy)-5-nitrobenzoic acid
PubChem CID107186648
Molecular FormulaC13H7ClFNO5
Molecular Weight311.65 g/mol
Exact Mass311.00
IUPAC Name3-chloro-2-(2-fluorophenoxy)-5-nitrobenzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])cc(Cl)c1Oc1ccccc1F
InChIInChI=1S/C13H7ClFNO5/c14-9-6-7(16(19)20)5-8(13(17)18)12(9)21-11-4-2-1-3-10(11)15/h1-6H,(H,17,18)
InChIKeyAYYAFTFJBGIMHM-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

3-chloro-2-(2-chlorophenoxy)-5-nitrobenzoic acid
CID 107186652
2-(2-bromophenoxy)-3-chloro-5-nitrobenzoic acid
CID 107186728
3-chloro-2-(4-iodophenoxy)-5-nitrobenzoic acid
CID 107186775
2-(4-bromophenoxy)-3-chloro-5-nitrobenzoic acid
CID 107186650
(2-fluorophenyl) 2-chloro-4-nitrobenzoate
CID 8764407
3-chloro-2-(2-methoxyethoxy)-5-nitrobenzoic acid
CID 107186692
4-(2,6-dichloro-4-nitrophenoxy)-3-fluorobenzaldehyde
CID 62098122
1,3-dichloro-2-[4-(chloromethyl)-2-fluorophenoxy]-5-nitrobenzene
CID 63565721
5-chloro-2-(2-fluoro-4-nitrophenoxy)benzoic acid
CID 61395827
2-chloro-6-(2-fluoro-4-nitrophenoxy)benzoic acid
CID 61037465
3-chloro-2-[3-(dimethylamino)propoxy]-5-nitrobenzoic acid
CID 107186828
2-[2-(bromomethyl)phenoxy]-1,3-dichloro-5-nitrobenzene
CID 107088258

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(2-fluorophenoxy)-5-nitrobenzoic acid?
The IUPAC name of 3-chloro-2-(2-fluorophenoxy)-5-nitrobenzoic acid (CID 107186648) is 3-chloro-2-(2-fluorophenoxy)-5-nitrobenzoic acid.
What is the SMILES notation for 3-chloro-2-(2-fluorophenoxy)-5-nitrobenzoic acid?
The canonical SMILES for 3-chloro-2-(2-fluorophenoxy)-5-nitrobenzoic acid is O=C(O)c1cc([N+](=O)[O-])cc(Cl)c1Oc1ccccc1F.
What is the InChIKey of 3-chloro-2-(2-fluorophenoxy)-5-nitrobenzoic acid?
The InChIKey is AYYAFTFJBGIMHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClFNO5/c14-9-6-7(16(19)20)5-8(13(17)18)12(9)21-11-4-2-1-3-10(11)15/h1-6H,(H,17,18).
What are the key properties of 3-chloro-2-(2-fluorophenoxy)-5-nitrobenzoic acid?
3-chloro-2-(2-fluorophenoxy)-5-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-chloro-2-(2-fluorophenoxy)-5-nitrobenzoic acid is sourced from PubChem (CID 107186648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).