2-fluoro-5-(2-methylpentoxy)-4-nitrobenzoic acid

C13H16FNO5 — CID 103283258

IUPAC2-fluoro-5-(2-methylpentoxy)-4-nitrobenzoic acid
SMILESCCCC(C)COc1cc(C(=O)O)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16FNO5/c1-3-4-8(2)7-20-12-5-9(13(16)17)10(14)6-11(12)15(18)19/h5-6,8H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyFMVYLBQUXLMHDL-UHFFFAOYSA-N
MW285.27 g/mol
LogP3.25
Rot. Bonds7

About 2-fluoro-5-(2-methylpentoxy)-4-nitrobenzoic acid

2-fluoro-5-(2-methylpentoxy)-4-nitrobenzoic acid (PubChem CID 103283258) has the molecular formula C13H16FNO5 and a molecular weight of 285.27 g/mol. Its IUPAC name is 2-fluoro-5-(2-methylpentoxy)-4-nitrobenzoic acid.

Molecular Properties

Compound Name2-fluoro-5-(2-methylpentoxy)-4-nitrobenzoic acid
PubChem CID103283258
Molecular FormulaC13H16FNO5
Molecular Weight285.27 g/mol
Exact Mass285.10
IUPAC Name2-fluoro-5-(2-methylpentoxy)-4-nitrobenzoic acid
SMILESCCCC(C)COc1cc(C(=O)O)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16FNO5/c1-3-4-8(2)7-20-12-5-9(13(16)17)10(14)6-11(12)15(18)19/h5-6,8H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyFMVYLBQUXLMHDL-UHFFFAOYSA-N
XLogP3.25
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 53.25
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-fluoro-4-nitro-5-pentoxybenzoic acid
CID 104699187
2-fluoro-5-[2-(2-methoxyethoxy)ethoxy]-4-nitrobenzoic acid
CID 104699239
5-but-3-ynoxy-2-fluoro-4-nitrobenzoic acid
CID 106794662
4-fluoro-2-(2-methylpentoxy)benzoic acid
CID 107014556
2-fluoro-4-nitro-5-propylsulfanylbenzoic acid
CID 104700174
5-butan-2-ylsulfanyl-2-fluoro-4-nitrobenzoic acid
CID 104700168
1-[4-(2-methylpentoxy)-2-nitrophenyl]ethanone
CID 103283993
5-(2-cyclobutylethoxy)-2-fluoro-4-nitrobenzoic acid
CID 106200396
2-amino-4-methoxy-5-(2-methylpentoxy)benzoic acid
CID 62264681
methyl 5-butoxy-2-fluoro-4-nitrobenzoate
CID 113442855
N-[[3-(2-methylpentoxy)-4-nitrophenyl]methyl]ethanamine
CID 62264999
5-cyclopropyloxy-2-fluoro-4-nitrobenzoic acid
CID 170396033

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-(2-methylpentoxy)-4-nitrobenzoic acid?
The IUPAC name of 2-fluoro-5-(2-methylpentoxy)-4-nitrobenzoic acid (CID 103283258) is 2-fluoro-5-(2-methylpentoxy)-4-nitrobenzoic acid.
What is the SMILES notation for 2-fluoro-5-(2-methylpentoxy)-4-nitrobenzoic acid?
The canonical SMILES for 2-fluoro-5-(2-methylpentoxy)-4-nitrobenzoic acid is CCCC(C)COc1cc(C(=O)O)c(F)cc1[N+](=O)[O-].
What is the InChIKey of 2-fluoro-5-(2-methylpentoxy)-4-nitrobenzoic acid?
The InChIKey is FMVYLBQUXLMHDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO5/c1-3-4-8(2)7-20-12-5-9(13(16)17)10(14)6-11(12)15(18)19/h5-6,8H,3-4,7H2,1-2H3,(H,16,17).
What are the key properties of 2-fluoro-5-(2-methylpentoxy)-4-nitrobenzoic acid?
2-fluoro-5-(2-methylpentoxy)-4-nitrobenzoic acid has a molecular weight of 285.27 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-(2-methylpentoxy)-4-nitrobenzoic acid is sourced from PubChem (CID 103283258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).