5-cyclobutyloxy-4-fluoro-2-nitrobenzoic acid

C11H10FNO5 — CID 62116825

IUPAC5-cyclobutyloxy-4-fluoro-2-nitrobenzoic acid
SMILESO=C(O)c1cc(OC2CCC2)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H10FNO5/c12-8-5-9(13(16)17)7(11(14)15)4-10(8)18-6-2-1-3-6/h4-6H,1-3H2,(H,14,15)
InChIKeyMRNJWEPBMVCAQO-UHFFFAOYSA-N
MW255.20 g/mol
LogP2.36
Rot. Bonds4

About 5-cyclobutyloxy-4-fluoro-2-nitrobenzoic acid

5-cyclobutyloxy-4-fluoro-2-nitrobenzoic acid (PubChem CID 62116825) has the molecular formula C11H10FNO5 and a molecular weight of 255.20 g/mol. Its IUPAC name is 5-cyclobutyloxy-4-fluoro-2-nitrobenzoic acid.

Molecular Properties

Compound Name5-cyclobutyloxy-4-fluoro-2-nitrobenzoic acid
PubChem CID62116825
Molecular FormulaC11H10FNO5
Molecular Weight255.20 g/mol
Exact Mass255.05
IUPAC Name5-cyclobutyloxy-4-fluoro-2-nitrobenzoic acid
SMILESO=C(O)c1cc(OC2CCC2)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H10FNO5/c12-8-5-9(13(16)17)7(11(14)15)4-10(8)18-6-2-1-3-6/h4-6H,1-3H2,(H,14,15)
InChIKeyMRNJWEPBMVCAQO-UHFFFAOYSA-N
XLogP2.36
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.20
LogP ≤ 52.36
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

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CID 170396033
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5-(2-cyclobutylethoxy)-2-fluoro-4-nitrobenzoic acid
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2-fluoro-5-nitro-4-(oxetan-3-yloxy)benzoic acid
CID 102605814
4-fluoro-5-[(2-methoxycyclopentyl)amino]-2-nitrobenzoic acid
CID 62087189
4-fluoro-5-[2-(2-methoxyethoxy)ethoxy]-2-nitrobenzoic acid
CID 104560497
5-cyclopentyloxy-2-fluoro-4-methoxybenzoic acid
CID 22145848
4-fluoro-2-nitro-5-(oxolan-3-ylamino)benzoic acid
CID 80713505
4-(difluoromethyl)-5-fluoro-2-nitrobenzoic acid
CID 131417827
3-(2,5-difluoro-4-nitrophenoxy)azetidine
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CID 104699642

Frequently Asked Questions

What is the IUPAC name of 5-cyclobutyloxy-4-fluoro-2-nitrobenzoic acid?
The IUPAC name of 5-cyclobutyloxy-4-fluoro-2-nitrobenzoic acid (CID 62116825) is 5-cyclobutyloxy-4-fluoro-2-nitrobenzoic acid.
What is the SMILES notation for 5-cyclobutyloxy-4-fluoro-2-nitrobenzoic acid?
The canonical SMILES for 5-cyclobutyloxy-4-fluoro-2-nitrobenzoic acid is O=C(O)c1cc(OC2CCC2)c(F)cc1[N+](=O)[O-].
What is the InChIKey of 5-cyclobutyloxy-4-fluoro-2-nitrobenzoic acid?
The InChIKey is MRNJWEPBMVCAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FNO5/c12-8-5-9(13(16)17)7(11(14)15)4-10(8)18-6-2-1-3-6/h4-6H,1-3H2,(H,14,15).
What are the key properties of 5-cyclobutyloxy-4-fluoro-2-nitrobenzoic acid?
5-cyclobutyloxy-4-fluoro-2-nitrobenzoic acid has a molecular weight of 255.20 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclobutyloxy-4-fluoro-2-nitrobenzoic acid is sourced from PubChem (CID 62116825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).