2-fluoro-3-methyl-5-nitrobenzoic acid

C8H6FNO4 — CID 80701808

IUPAC2-fluoro-3-methyl-5-nitrobenzoic acid
SMILESCc1cc([N+](=O)[O-])cc(C(=O)O)c1F
InChIInChI=1S/C8H6FNO4/c1-4-2-5(10(13)14)3-6(7(4)9)8(11)12/h2-3H,1H3,(H,11,12)
InChIKeyUJGNESLMRSWBKR-UHFFFAOYSA-N
MW199.14 g/mol
LogP1.74
Rot. Bonds2

About 2-fluoro-3-methyl-5-nitrobenzoic acid

2-fluoro-3-methyl-5-nitrobenzoic acid (PubChem CID 80701808) has the molecular formula C8H6FNO4 and a molecular weight of 199.14 g/mol. Its IUPAC name is 2-fluoro-3-methyl-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-fluoro-3-methyl-5-nitrobenzoic acid
PubChem CID80701808
Molecular FormulaC8H6FNO4
Molecular Weight199.14 g/mol
Exact Mass199.03
IUPAC Name2-fluoro-3-methyl-5-nitrobenzoic acid
SMILESCc1cc([N+](=O)[O-])cc(C(=O)O)c1F
InChIInChI=1S/C8H6FNO4/c1-4-2-5(10(13)14)3-6(7(4)9)8(11)12/h2-3H,1H3,(H,11,12)
InChIKeyUJGNESLMRSWBKR-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

1-(2-fluoro-3-methyl-5-nitrophenyl)ethanone
CID 131091224
2-fluoro-N,N,3-trimethyl-5-nitrobenzamide
CID 103297077
3-methyl-5-nitrophthalic acid
CID 18429286
2-hydroxy-3-methyl-5-nitrobenzoic acid
CID 12571275
N-ethyl-2-fluoro-N,3-dimethyl-5-nitrobenzamide
CID 103297115
3-[(2-fluoro-3-methyl-5-nitrobenzoyl)-methylamino]propanoic acid
CID 103296970
(2S)-2-[(2-fluoro-3-methyl-5-nitrobenzoyl)amino]-3-hydroxypropanoic acid
CID 103296976
N-(2-aminoethyl)-2-fluoro-3-methyl-5-nitrobenzamide
CID 103297273
2-fluoro-3-methyl-5-nitro-N-prop-2-ynylbenzamide
CID 103297090
2-[cyclopropyl-(2-fluoro-3-methyl-5-nitrobenzoyl)amino]acetic acid
CID 103296969
2-fluoro-N,3-dimethyl-N-(2-methylpropyl)-5-nitrobenzamide
CID 103297123
2-fluoro-N-[(2S)-2-hydroxypropyl]-3-methyl-5-nitrobenzamide
CID 103297676

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-methyl-5-nitrobenzoic acid?
The IUPAC name of 2-fluoro-3-methyl-5-nitrobenzoic acid (CID 80701808) is 2-fluoro-3-methyl-5-nitrobenzoic acid.
What is the SMILES notation for 2-fluoro-3-methyl-5-nitrobenzoic acid?
The canonical SMILES for 2-fluoro-3-methyl-5-nitrobenzoic acid is Cc1cc([N+](=O)[O-])cc(C(=O)O)c1F.
What is the InChIKey of 2-fluoro-3-methyl-5-nitrobenzoic acid?
The InChIKey is UJGNESLMRSWBKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6FNO4/c1-4-2-5(10(13)14)3-6(7(4)9)8(11)12/h2-3H,1H3,(H,11,12).
What are the key properties of 2-fluoro-3-methyl-5-nitrobenzoic acid?
2-fluoro-3-methyl-5-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-5-nitrobenzoic acid is sourced from PubChem (CID 80701808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).