2,5-difluoro-3-methyl-4-nitrobenzoic acid

C8H5F2NO4 — CID 23284780

IUPAC2,5-difluoro-3-methyl-4-nitrobenzoic acid
SMILESCc1c(F)c(C(=O)O)cc(F)c1[N+](=O)[O-]
InChIInChI=1S/C8H5F2NO4/c1-3-6(10)4(8(12)13)2-5(9)7(3)11(14)15/h2H,1H3,(H,12,13)
InChIKeyFMMYIQMXGLGUGE-UHFFFAOYSA-N
MW217.13 g/mol
LogP1.88
Rot. Bonds2

About 2,5-difluoro-3-methyl-4-nitrobenzoic acid

2,5-difluoro-3-methyl-4-nitrobenzoic acid (PubChem CID 23284780) has the molecular formula C8H5F2NO4 and a molecular weight of 217.13 g/mol. Its IUPAC name is 2,5-difluoro-3-methyl-4-nitrobenzoic acid.

Molecular Properties

Compound Name2,5-difluoro-3-methyl-4-nitrobenzoic acid
PubChem CID23284780
Molecular FormulaC8H5F2NO4
Molecular Weight217.13 g/mol
Exact Mass217.02
IUPAC Name2,5-difluoro-3-methyl-4-nitrobenzoic acid
SMILESCc1c(F)c(C(=O)O)cc(F)c1[N+](=O)[O-]
InChIInChI=1S/C8H5F2NO4/c1-3-6(10)4(8(12)13)2-5(9)7(3)11(14)15/h2H,1H3,(H,12,13)
InChIKeyFMMYIQMXGLGUGE-UHFFFAOYSA-N
XLogP1.88
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.13
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2,4,5-trifluoro-3-methylbenzoic acid
CID 11805514
4-fluoro-3-methyl-2-nitrobenzoic acid
CID 53430691
3,5-difluoro-2-nitrobenzoic acid
CID 2783365
2,5-difluoro-4-methyl-3-nitrobenzamide
CID 169268617
1,3-difluoro-4-methyl-2-nitro-5-prop-1-en-2-ylbenzene
CID 147694949
2,4-difluoro-3-nitrobenzoic acid
CID 69257842
2-fluoro-3-methyl-5-nitrobenzoic acid
CID 80701808
3,4-difluoro-2-methyl-5-nitrobenzoic acid
CID 143382870
2-fluoro-3-methyl-4-nitrobenzoic acid
CID 122405032
2-chloro-4-fluoro-5-methyl-3-nitrobenzoic acid
CID 23284725
3-chloro-2,5-difluoro-4-methylbenzoic acid
CID 170274339
4-fluoro-2-methyl-3-nitrobenzoyl chloride
CID 131056028

Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-3-methyl-4-nitrobenzoic acid?
The IUPAC name of 2,5-difluoro-3-methyl-4-nitrobenzoic acid (CID 23284780) is 2,5-difluoro-3-methyl-4-nitrobenzoic acid.
What is the SMILES notation for 2,5-difluoro-3-methyl-4-nitrobenzoic acid?
The canonical SMILES for 2,5-difluoro-3-methyl-4-nitrobenzoic acid is Cc1c(F)c(C(=O)O)cc(F)c1[N+](=O)[O-].
What is the InChIKey of 2,5-difluoro-3-methyl-4-nitrobenzoic acid?
The InChIKey is FMMYIQMXGLGUGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F2NO4/c1-3-6(10)4(8(12)13)2-5(9)7(3)11(14)15/h2H,1H3,(H,12,13).
What are the key properties of 2,5-difluoro-3-methyl-4-nitrobenzoic acid?
2,5-difluoro-3-methyl-4-nitrobenzoic acid has a molecular weight of 217.13 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-3-methyl-4-nitrobenzoic acid is sourced from PubChem (CID 23284780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).