5-but-3-ynoxy-2-fluoro-4-nitrobenzoic acid

C11H8FNO5 — CID 106794662

IUPAC5-but-3-ynoxy-2-fluoro-4-nitrobenzoic acid
SMILESC#CCCOc1cc(C(=O)O)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H8FNO5/c1-2-3-4-18-10-5-7(11(14)15)8(12)6-9(10)13(16)17/h1,5-6H,3-4H2,(H,14,15)
InChIKeyWCMHBYZDPJTCRB-UHFFFAOYSA-N
MW253.18 g/mol
LogP1.83
Rot. Bonds5

About 5-but-3-ynoxy-2-fluoro-4-nitrobenzoic acid

5-but-3-ynoxy-2-fluoro-4-nitrobenzoic acid (PubChem CID 106794662) has the molecular formula C11H8FNO5 and a molecular weight of 253.18 g/mol. Its IUPAC name is 5-but-3-ynoxy-2-fluoro-4-nitrobenzoic acid.

Molecular Properties

Compound Name5-but-3-ynoxy-2-fluoro-4-nitrobenzoic acid
PubChem CID106794662
Molecular FormulaC11H8FNO5
Molecular Weight253.18 g/mol
Exact Mass253.04
IUPAC Name5-but-3-ynoxy-2-fluoro-4-nitrobenzoic acid
SMILESC#CCCOc1cc(C(=O)O)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H8FNO5/c1-2-3-4-18-10-5-7(11(14)15)8(12)6-9(10)13(16)17/h1,5-6H,3-4H2,(H,14,15)
InChIKeyWCMHBYZDPJTCRB-UHFFFAOYSA-N
XLogP1.83
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.18
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_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-(2-cyclobutylethoxy)-2-fluoro-4-nitrobenzoic acid
CID 106200396
1-but-3-ynoxy-2,5-difluoro-4-nitrobenzene
CID 63655228
2-fluoro-5-(2-methylpentoxy)-4-nitrobenzoic acid
CID 103283258
5-cyclopropyloxy-2-fluoro-4-nitrobenzoic acid
CID 170396033
methyl 5-butoxy-2-fluoro-4-nitrobenzoate
CID 113442855
4-fluoro-5-[2-(2-methoxyethoxy)ethoxy]-2-nitrobenzoic acid
CID 104560497
2-fluoro-4-nitro-5-(piperidin-1-ylamino)benzoic acid
CID 104700116
2-fluoro-4-nitro-5-(oxan-2-ylmethoxy)benzoic acid
CID 104699154
methyl 5-(3,3-dimethylbutoxy)-2-fluoro-4-nitrobenzoate
CID 104699220
2-but-3-ynoxy-1-fluoro-4-nitrobenzene
CID 171423322

Frequently Asked Questions

What is the IUPAC name of 5-but-3-ynoxy-2-fluoro-4-nitrobenzoic acid?
The IUPAC name of 5-but-3-ynoxy-2-fluoro-4-nitrobenzoic acid (CID 106794662) is 5-but-3-ynoxy-2-fluoro-4-nitrobenzoic acid.
What is the SMILES notation for 5-but-3-ynoxy-2-fluoro-4-nitrobenzoic acid?
The canonical SMILES for 5-but-3-ynoxy-2-fluoro-4-nitrobenzoic acid is C#CCCOc1cc(C(=O)O)c(F)cc1[N+](=O)[O-].
What is the InChIKey of 5-but-3-ynoxy-2-fluoro-4-nitrobenzoic acid?
The InChIKey is WCMHBYZDPJTCRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FNO5/c1-2-3-4-18-10-5-7(11(14)15)8(12)6-9(10)13(16)17/h1,5-6H,3-4H2,(H,14,15).
What are the key properties of 5-but-3-ynoxy-2-fluoro-4-nitrobenzoic acid?
5-but-3-ynoxy-2-fluoro-4-nitrobenzoic acid has a molecular weight of 253.18 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-3-ynoxy-2-fluoro-4-nitrobenzoic acid is sourced from PubChem (CID 106794662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).