3-(3-fluoro-4-methylphenoxy)-2-nitrobenzoic acid

C14H10FNO5 — CID 107168850

IUPAC3-(3-fluoro-4-methylphenoxy)-2-nitrobenzoic acid
SMILESCc1ccc(Oc2cccc(C(=O)O)c2[N+](=O)[O-])cc1F
InChIInChI=1S/C14H10FNO5/c1-8-5-6-9(7-11(8)15)21-12-4-2-3-10(14(17)18)13(12)16(19)20/h2-7H,1H3,(H,17,18)
InChIKeyGCKBCZZNLISYBE-UHFFFAOYSA-N
MW291.23 g/mol
LogP3.53
Rot. Bonds4

About 3-(3-fluoro-4-methylphenoxy)-2-nitrobenzoic acid

3-(3-fluoro-4-methylphenoxy)-2-nitrobenzoic acid (PubChem CID 107168850) has the molecular formula C14H10FNO5 and a molecular weight of 291.23 g/mol. Its IUPAC name is 3-(3-fluoro-4-methylphenoxy)-2-nitrobenzoic acid.

Molecular Properties

Compound Name3-(3-fluoro-4-methylphenoxy)-2-nitrobenzoic acid
PubChem CID107168850
Molecular FormulaC14H10FNO5
Molecular Weight291.23 g/mol
Exact Mass291.05
IUPAC Name3-(3-fluoro-4-methylphenoxy)-2-nitrobenzoic acid
SMILESCc1ccc(Oc2cccc(C(=O)O)c2[N+](=O)[O-])cc1F
InChIInChI=1S/C14H10FNO5/c1-8-5-6-9(7-11(8)15)21-12-4-2-3-10(14(17)18)13(12)16(19)20/h2-7H,1H3,(H,17,18)
InChIKeyGCKBCZZNLISYBE-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

2-(3-fluoro-4-methylphenoxy)-5-nitrobenzoic acid
CID 107168817
3-(3-ethylphenoxy)-2-nitrobenzoic acid
CID 115540994
3-(3-bromo-5-fluorophenoxy)-2-nitrobenzoic acid
CID 115541075
2-fluoro-4-(4-fluoro-2-nitrophenoxy)benzoic acid
CID 104629670
2-fluoro-6-(3-fluoro-4-nitrophenoxy)benzoic acid
CID 79515988
4-(3-methyl-2-nitrophenoxy)pyridine-2-carboxylic acid
CID 61037967
2-chloro-4-(3-fluoro-4-methylphenoxy)benzoic acid
CID 107171000
2-(3,5-dimethoxy-4-nitrophenoxy)benzoic acid
CID 175372250
3-(5-fluoro-2-methylanilino)-2-nitrobenzoic acid
CID 115542088
3-fluoro-2-(3-methyl-2-nitrophenoxy)pyridine-4-carboxylic acid
CID 105380025
1-fluoro-3-(4-methoxyphenoxy)-2-nitrobenzene
CID 62663819
2-(3,4-difluorophenoxy)-5-nitrobenzoic acid
CID 43399553

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-4-methylphenoxy)-2-nitrobenzoic acid?
The IUPAC name of 3-(3-fluoro-4-methylphenoxy)-2-nitrobenzoic acid (CID 107168850) is 3-(3-fluoro-4-methylphenoxy)-2-nitrobenzoic acid.
What is the SMILES notation for 3-(3-fluoro-4-methylphenoxy)-2-nitrobenzoic acid?
The canonical SMILES for 3-(3-fluoro-4-methylphenoxy)-2-nitrobenzoic acid is Cc1ccc(Oc2cccc(C(=O)O)c2[N+](=O)[O-])cc1F.
What is the InChIKey of 3-(3-fluoro-4-methylphenoxy)-2-nitrobenzoic acid?
The InChIKey is GCKBCZZNLISYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FNO5/c1-8-5-6-9(7-11(8)15)21-12-4-2-3-10(14(17)18)13(12)16(19)20/h2-7H,1H3,(H,17,18).
What are the key properties of 3-(3-fluoro-4-methylphenoxy)-2-nitrobenzoic acid?
3-(3-fluoro-4-methylphenoxy)-2-nitrobenzoic 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 3-(3-fluoro-4-methylphenoxy)-2-nitrobenzoic acid is sourced from PubChem (CID 107168850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).