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

C8H5F2NO4 — CID 143382870

IUPAC3,4-difluoro-2-methyl-5-nitrobenzoic acid
SMILESCc1c(C(=O)O)cc([N+](=O)[O-])c(F)c1F
InChIInChI=1S/C8H5F2NO4/c1-3-4(8(12)13)2-5(11(14)15)7(10)6(3)9/h2H,1H3,(H,12,13)
InChIKeyCTWWXPIFOIEBBB-UHFFFAOYSA-N
MW217.13 g/mol
LogP1.88
Rot. Bonds2

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

3,4-difluoro-2-methyl-5-nitrobenzoic acid (PubChem CID 143382870) has the molecular formula C8H5F2NO4 and a molecular weight of 217.13 g/mol. Its IUPAC name is 3,4-difluoro-2-methyl-5-nitrobenzoic acid.

Molecular Properties

Compound Name3,4-difluoro-2-methyl-5-nitrobenzoic acid
PubChem CID143382870
Molecular FormulaC8H5F2NO4
Molecular Weight217.13 g/mol
Exact Mass217.02
IUPAC Name3,4-difluoro-2-methyl-5-nitrobenzoic acid
SMILESCc1c(C(=O)O)cc([N+](=O)[O-])c(F)c1F
InChIInChI=1S/C8H5F2NO4/c1-3-4(8(12)13)2-5(11(14)15)7(10)6(3)9/h2H,1H3,(H,12,13)
InChIKeyCTWWXPIFOIEBBB-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-fluoro-3-methyl-4-nitrobenzoic acid
CID 122405032
2,5-difluoro-3-nitrobenzoic acid
CID 15622527
2,5-difluoro-3-methyl-4-nitrobenzoic acid
CID 23284780
N-(3,4-difluoro-2-methyl-5-nitrophenyl)-N-methylacetamide
CID 164532233
2-fluoro-3,4-dinitrobenzoic acid
CID 22925593
4-fluoro-3-methyl-2-nitrobenzoic acid
CID 53430691
2-methoxy-3,4-dimethyl-5-nitrobenzoic acid
CID 50883106
3-fluoro-2,4,5-trimethylbenzoic acid
CID 21472508
5-amino-2-fluoro-4-methylbenzoic acid;2-fluoro-4-methyl-5-nitrobenzoic acid
CID 159447997
2-fluoro-3-methyl-5-nitrobenzoic acid
CID 80701808
3-fluoro-4-nitro-2-phosphanylbenzoic acid
CID 163242077
2-chloro-3-fluoro-4-nitrobenzoic acid
CID 119001973

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-2-methyl-5-nitrobenzoic acid?
The IUPAC name of 3,4-difluoro-2-methyl-5-nitrobenzoic acid (CID 143382870) is 3,4-difluoro-2-methyl-5-nitrobenzoic acid.
What is the SMILES notation for 3,4-difluoro-2-methyl-5-nitrobenzoic acid?
The canonical SMILES for 3,4-difluoro-2-methyl-5-nitrobenzoic acid is Cc1c(C(=O)O)cc([N+](=O)[O-])c(F)c1F.
What is the InChIKey of 3,4-difluoro-2-methyl-5-nitrobenzoic acid?
The InChIKey is CTWWXPIFOIEBBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F2NO4/c1-3-4(8(12)13)2-5(11(14)15)7(10)6(3)9/h2H,1H3,(H,12,13).
What are the key properties of 3,4-difluoro-2-methyl-5-nitrobenzoic acid?
3,4-difluoro-2-methyl-5-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 3,4-difluoro-2-methyl-5-nitrobenzoic acid is sourced from PubChem (CID 143382870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).