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

C8H6FNO4 — CID 53430691

IUPAC4-fluoro-3-methyl-2-nitrobenzoic acid
SMILESCc1c(F)ccc(C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C8H6FNO4/c1-4-6(9)3-2-5(8(11)12)7(4)10(13)14/h2-3H,1H3,(H,11,12)
InChIKeyNLWFTSMYGAZQQV-UHFFFAOYSA-N
MW199.14 g/mol
LogP1.74
Rot. Bonds2

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

4-fluoro-3-methyl-2-nitrobenzoic acid (PubChem CID 53430691) has the molecular formula C8H6FNO4 and a molecular weight of 199.14 g/mol. Its IUPAC name is 4-fluoro-3-methyl-2-nitrobenzoic acid.

Molecular Properties

Compound Name4-fluoro-3-methyl-2-nitrobenzoic acid
PubChem CID53430691
Molecular FormulaC8H6FNO4
Molecular Weight199.14 g/mol
Exact Mass199.03
IUPAC Name4-fluoro-3-methyl-2-nitrobenzoic acid
SMILESCc1c(F)ccc(C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C8H6FNO4/c1-4-6(9)3-2-5(8(11)12)7(4)10(13)14/h2-3H,1H3,(H,11,12)
InChIKeyNLWFTSMYGAZQQV-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

4-fluoro-3-methyl-2-nitrobenzamide
CID 131120224
2,4-difluoro-3-nitrobenzoic acid
CID 69257842
3-amino-4-fluoro-2-nitrobenzoic acid
CID 122687122
4-fluoro-2-methyl-3-nitrobenzoyl chloride
CID 131056028
2,5-difluoro-3-methyl-4-nitrobenzoic acid
CID 23284780
2-bromo-1-(4-fluoro-2-methyl-3-nitrophenyl)ethanone
CID 118799232
4-methoxycarbonyl-2-methyl-3-nitrobenzoic acid
CID 67856301
2-fluoro-3-methyl-4-nitrobenzoic acid
CID 122405032
(4-fluoro-2-methyl-3-nitrophenyl)carbamic acid
CID 174969971
2-(difluoromethoxy)-4-fluoro-3-nitrobenzoic acid
CID 171031938
3-(difluoromethoxy)-4-fluoro-2-nitrobenzoic acid
CID 171031948
1-(4-fluoro-2-hydroxy-3-nitrophenyl)ethanone
CID 123295309

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-methyl-2-nitrobenzoic acid?
The IUPAC name of 4-fluoro-3-methyl-2-nitrobenzoic acid (CID 53430691) is 4-fluoro-3-methyl-2-nitrobenzoic acid.
What is the SMILES notation for 4-fluoro-3-methyl-2-nitrobenzoic acid?
The canonical SMILES for 4-fluoro-3-methyl-2-nitrobenzoic acid is Cc1c(F)ccc(C(=O)O)c1[N+](=O)[O-].
What is the InChIKey of 4-fluoro-3-methyl-2-nitrobenzoic acid?
The InChIKey is NLWFTSMYGAZQQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6FNO4/c1-4-6(9)3-2-5(8(11)12)7(4)10(13)14/h2-3H,1H3,(H,11,12).
What are the key properties of 4-fluoro-3-methyl-2-nitrobenzoic acid?
4-fluoro-3-methyl-2-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 4-fluoro-3-methyl-2-nitrobenzoic acid is sourced from PubChem (CID 53430691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).