5-chloro-2-(2-fluoro-4-nitrophenoxy)benzoic acid

C13H7ClFNO5 — CID 61395827

IUPAC5-chloro-2-(2-fluoro-4-nitrophenoxy)benzoic acid
SMILESO=C(O)c1cc(Cl)ccc1Oc1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C13H7ClFNO5/c14-7-1-3-11(9(5-7)13(17)18)21-12-4-2-8(16(19)20)6-10(12)15/h1-6H,(H,17,18)
InChIKeyYDUKGFNTIKVZQR-UHFFFAOYSA-N
MW311.65 g/mol
LogP3.88
Rot. Bonds4

About 5-chloro-2-(2-fluoro-4-nitrophenoxy)benzoic acid

5-chloro-2-(2-fluoro-4-nitrophenoxy)benzoic acid (PubChem CID 61395827) has the molecular formula C13H7ClFNO5 and a molecular weight of 311.65 g/mol. Its IUPAC name is 5-chloro-2-(2-fluoro-4-nitrophenoxy)benzoic acid.

Molecular Properties

Compound Name5-chloro-2-(2-fluoro-4-nitrophenoxy)benzoic acid
PubChem CID61395827
Molecular FormulaC13H7ClFNO5
Molecular Weight311.65 g/mol
Exact Mass311.00
IUPAC Name5-chloro-2-(2-fluoro-4-nitrophenoxy)benzoic acid
SMILESO=C(O)c1cc(Cl)ccc1Oc1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C13H7ClFNO5/c14-7-1-3-11(9(5-7)13(17)18)21-12-4-2-8(16(19)20)6-10(12)15/h1-6H,(H,17,18)
InChIKeyYDUKGFNTIKVZQR-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

4-fluoro-2-(2-fluoro-4-nitrophenoxy)benzoic acid
CID 107016673
2-(3,4-difluorophenoxy)-5-nitrobenzoic acid
CID 43399553
4-chloro-2-(2-chloro-4-nitrophenoxy)benzoic acid
CID 61395911
2-chloro-6-(2-fluoro-4-nitrophenoxy)benzoic acid
CID 61037465
5-chloro-2-(4-cyano-2-fluorophenoxy)benzoic acid
CID 61395759
2-(3-bromo-4-fluorophenoxy)-5-nitrobenzoic acid
CID 83231977
2-fluoro-6-(2-fluoro-4-nitrophenoxy)benzoic acid
CID 79515985
5-chloro-2-(3-chloro-2-nitrophenoxy)benzoic acid
CID 104839490
2-[(3-bromo-5-nitro-2-pyridinyl)oxy]-5-chlorobenzoic acid
CID 79531145
2-(3-fluoro-4-methylphenoxy)-5-nitrobenzoic acid
CID 107168817
2-(2-fluoro-4-nitrophenoxy)phenol
CID 60869522
5-fluoro-2-(4-nitrophenoxy)benzoic acid
CID 61032286

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(2-fluoro-4-nitrophenoxy)benzoic acid?
The IUPAC name of 5-chloro-2-(2-fluoro-4-nitrophenoxy)benzoic acid (CID 61395827) is 5-chloro-2-(2-fluoro-4-nitrophenoxy)benzoic acid.
What is the SMILES notation for 5-chloro-2-(2-fluoro-4-nitrophenoxy)benzoic acid?
The canonical SMILES for 5-chloro-2-(2-fluoro-4-nitrophenoxy)benzoic acid is O=C(O)c1cc(Cl)ccc1Oc1ccc([N+](=O)[O-])cc1F.
What is the InChIKey of 5-chloro-2-(2-fluoro-4-nitrophenoxy)benzoic acid?
The InChIKey is YDUKGFNTIKVZQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClFNO5/c14-7-1-3-11(9(5-7)13(17)18)21-12-4-2-8(16(19)20)6-10(12)15/h1-6H,(H,17,18).
What are the key properties of 5-chloro-2-(2-fluoro-4-nitrophenoxy)benzoic acid?
5-chloro-2-(2-fluoro-4-nitrophenoxy)benzoic 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-chloro-2-(2-fluoro-4-nitrophenoxy)benzoic acid is sourced from PubChem (CID 61395827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).