2-fluoro-3-methyl-4-nitrobenzoic acid

C8H6FNO4 — CID 122405032

IUPAC2-fluoro-3-methyl-4-nitrobenzoic acid
SMILESCc1c([N+](=O)[O-])ccc(C(=O)O)c1F
InChIInChI=1S/C8H6FNO4/c1-4-6(10(13)14)3-2-5(7(4)9)8(11)12/h2-3H,1H3,(H,11,12)
InChIKeyRKGPBLSWGUBBMI-UHFFFAOYSA-N
MW199.14 g/mol
LogP1.74
Rot. Bonds2

About 2-fluoro-3-methyl-4-nitrobenzoic acid

2-fluoro-3-methyl-4-nitrobenzoic acid (PubChem CID 122405032) has the molecular formula C8H6FNO4 and a molecular weight of 199.14 g/mol. Its IUPAC name is 2-fluoro-3-methyl-4-nitrobenzoic acid.

Molecular Properties

Compound Name2-fluoro-3-methyl-4-nitrobenzoic acid
PubChem CID122405032
Molecular FormulaC8H6FNO4
Molecular Weight199.14 g/mol
Exact Mass199.03
IUPAC Name2-fluoro-3-methyl-4-nitrobenzoic acid
SMILESCc1c([N+](=O)[O-])ccc(C(=O)O)c1F
InChIInChI=1S/C8H6FNO4/c1-4-6(10(13)14)3-2-5(7(4)9)8(11)12/h2-3H,1H3,(H,11,12)
InChIKeyRKGPBLSWGUBBMI-UHFFFAOYSA-N
XLogP1.74
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.14
LogP ≤ 51.74
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

methyl 2-fluoro-3-methyl-4-nitrobenzoate
CID 90442178
2-fluoro-3,4-dinitrobenzoic acid
CID 22925593
3,4-difluoro-2-methyl-5-nitrobenzoic acid
CID 143382870
3-fluoro-4-nitro-2-phosphanylbenzoic acid
CID 163242077
2-chloro-3-fluoro-4-nitrobenzoic acid
CID 119001973
4-fluoro-3-methyl-2-nitrobenzoic acid
CID 53430691
2-fluoro-3,4-dimethylbenzoic acid
CID 58240541
2,4-difluoro-3-nitrobenzoic acid
CID 69257842
2-benzyl-3-methyl-4-nitrobenzoic acid
CID 22321881
2-(methanesulfonamido)-3-methyl-4-nitrobenzoic acid
CID 18978013
2,5-difluoro-3-methyl-4-nitrobenzoic acid
CID 23284780
3-acetyloxy-2-methyl-4-nitrobenzoic acid
CID 151219884

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-methyl-4-nitrobenzoic acid?
The IUPAC name of 2-fluoro-3-methyl-4-nitrobenzoic acid (CID 122405032) is 2-fluoro-3-methyl-4-nitrobenzoic acid.
What is the SMILES notation for 2-fluoro-3-methyl-4-nitrobenzoic acid?
The canonical SMILES for 2-fluoro-3-methyl-4-nitrobenzoic acid is Cc1c([N+](=O)[O-])ccc(C(=O)O)c1F.
What is the InChIKey of 2-fluoro-3-methyl-4-nitrobenzoic acid?
The InChIKey is RKGPBLSWGUBBMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6FNO4/c1-4-6(10(13)14)3-2-5(7(4)9)8(11)12/h2-3H,1H3,(H,11,12).
What are the key properties of 2-fluoro-3-methyl-4-nitrobenzoic acid?
2-fluoro-3-methyl-4-nitrobenzoic acid has a molecular weight of 199.14 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-methyl-4-nitrobenzoic acid is sourced from PubChem (CID 122405032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).