4-fluoro-2-(2-methyl-3-nitrophenoxy)benzoic acid

C14H10FNO5 — CID 107016511

IUPAC4-fluoro-2-(2-methyl-3-nitrophenoxy)benzoic acid
SMILESCc1c(Oc2cc(F)ccc2C(=O)O)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H10FNO5/c1-8-11(16(19)20)3-2-4-12(8)21-13-7-9(15)5-6-10(13)14(17)18/h2-7H,1H3,(H,17,18)
InChIKeyFZQYTSYZUOFPIQ-UHFFFAOYSA-N
MW291.23 g/mol
LogP3.53
Rot. Bonds4

About 4-fluoro-2-(2-methyl-3-nitrophenoxy)benzoic acid

4-fluoro-2-(2-methyl-3-nitrophenoxy)benzoic acid (PubChem CID 107016511) has the molecular formula C14H10FNO5 and a molecular weight of 291.23 g/mol. Its IUPAC name is 4-fluoro-2-(2-methyl-3-nitrophenoxy)benzoic acid.

Molecular Properties

Compound Name4-fluoro-2-(2-methyl-3-nitrophenoxy)benzoic acid
PubChem CID107016511
Molecular FormulaC14H10FNO5
Molecular Weight291.23 g/mol
Exact Mass291.05
IUPAC Name4-fluoro-2-(2-methyl-3-nitrophenoxy)benzoic acid
SMILESCc1c(Oc2cc(F)ccc2C(=O)O)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H10FNO5/c1-8-11(16(19)20)3-2-4-12(8)21-13-7-9(15)5-6-10(13)14(17)18/h2-7H,1H3,(H,17,18)
InChIKeyFZQYTSYZUOFPIQ-UHFFFAOYSA-N
XLogP3.53
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.23
LogP ≤ 53.53
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-nitrophenoxy)benzoic acid
CID 107016486
2-(2-methyl-3-nitrophenoxy)benzoic acid
CID 14920125
2-bromo-4-(2-methyl-3-nitrophenoxy)benzoic acid
CID 107282523
4-fluoro-2-(2-methyl-5-nitrophenoxy)benzoic acid
CID 107016608
2-(5-chloro-2-nitrophenoxy)-4-fluorobenzoic acid
CID 107016662
4-fluoro-2-[(4-methyl-5-nitro-2-pyridinyl)oxy]benzoic acid
CID 107016475
1-[5-fluoro-2-(2-methyl-3-nitrophenoxy)phenyl]ethanol
CID 61031418
4-fluoro-2-(2-fluoro-4-nitrophenoxy)benzoic acid
CID 107016673
4-bromo-2-(2-nitrophenoxy)benzoic acid
CID 61031019
2-(2,3-dimethylphenoxy)-3-nitrobenzoic acid
CID 115930683
2-(2-nitrophenoxy)benzoic acid
CID 19922477
4-fluoro-2-(3-methylphenoxy)benzoic acid
CID 22408591

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-(2-methyl-3-nitrophenoxy)benzoic acid?
The IUPAC name of 4-fluoro-2-(2-methyl-3-nitrophenoxy)benzoic acid (CID 107016511) is 4-fluoro-2-(2-methyl-3-nitrophenoxy)benzoic acid.
What is the SMILES notation for 4-fluoro-2-(2-methyl-3-nitrophenoxy)benzoic acid?
The canonical SMILES for 4-fluoro-2-(2-methyl-3-nitrophenoxy)benzoic acid is Cc1c(Oc2cc(F)ccc2C(=O)O)cccc1[N+](=O)[O-].
What is the InChIKey of 4-fluoro-2-(2-methyl-3-nitrophenoxy)benzoic acid?
The InChIKey is FZQYTSYZUOFPIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FNO5/c1-8-11(16(19)20)3-2-4-12(8)21-13-7-9(15)5-6-10(13)14(17)18/h2-7H,1H3,(H,17,18).
What are the key properties of 4-fluoro-2-(2-methyl-3-nitrophenoxy)benzoic acid?
4-fluoro-2-(2-methyl-3-nitrophenoxy)benzoic acid has a molecular weight of 291.23 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-(2-methyl-3-nitrophenoxy)benzoic acid is sourced from PubChem (CID 107016511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).