4-cyano-2-fluoro-5-nitrobenzoic acid

C8H3FN2O4 — CID 45073549

IUPAC4-cyano-2-fluoro-5-nitrobenzoic acid
SMILESN#Cc1cc(F)c(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C8H3FN2O4/c9-6-1-4(3-10)7(11(14)15)2-5(6)8(12)13/h1-2H,(H,12,13)
InChIKeyVETQVQIUKQNKHY-UHFFFAOYSA-N
MW210.12 g/mol
LogP1.30
Rot. Bonds2

About 4-cyano-2-fluoro-5-nitrobenzoic acid

4-cyano-2-fluoro-5-nitrobenzoic acid (PubChem CID 45073549) has the molecular formula C8H3FN2O4 and a molecular weight of 210.12 g/mol. Its IUPAC name is 4-cyano-2-fluoro-5-nitrobenzoic acid.

Molecular Properties

Compound Name4-cyano-2-fluoro-5-nitrobenzoic acid
PubChem CID45073549
Molecular FormulaC8H3FN2O4
Molecular Weight210.12 g/mol
Exact Mass210.01
IUPAC Name4-cyano-2-fluoro-5-nitrobenzoic acid
SMILESN#Cc1cc(F)c(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C8H3FN2O4/c9-6-1-4(3-10)7(11(14)15)2-5(6)8(12)13/h1-2H,(H,12,13)
InChIKeyVETQVQIUKQNKHY-UHFFFAOYSA-N
XLogP1.30
TPSA104.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.12
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-cyano-5-fluoro-2-nitrobenzoic acid
CID 118460991
2-chloro-4-cyano-5-nitrobenzoic acid
CID 119016703
2-(bromomethyl)-5-cyano-4-nitrobenzoic acid
CID 131620243
2-fluoro-4-nitro-5-sulfanylbenzoic acid
CID 104700205
methyl 2-cyano-4-fluoro-5-nitrobenzoate
CID 134647263
2-cyano-4-ethyl-5-nitrobenzoic acid
CID 119005455
2-cyano-6-(difluoromethyl)-5-nitropyridine-3-carboxylic acid
CID 134685781
4-amino-2,5-difluorobenzoic acid;2,5-difluoro-4-nitrobenzoic acid
CID 158896033
5-amino-2-fluoro-4-methylbenzoic acid;2-fluoro-4-methyl-5-nitrobenzoic acid
CID 159447997
4-acetyl-5-ethyl-2-nitrobenzonitrile
CID 131596674
4-[(2-cyanoacetyl)amino]-2,3-difluoro-5-nitrobenzoic acid
CID 168520158
2-cyano-4-nitrobenzoic acid
CID 14468708

Frequently Asked Questions

What is the IUPAC name of 4-cyano-2-fluoro-5-nitrobenzoic acid?
The IUPAC name of 4-cyano-2-fluoro-5-nitrobenzoic acid (CID 45073549) is 4-cyano-2-fluoro-5-nitrobenzoic acid.
What is the SMILES notation for 4-cyano-2-fluoro-5-nitrobenzoic acid?
The canonical SMILES for 4-cyano-2-fluoro-5-nitrobenzoic acid is N#Cc1cc(F)c(C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 4-cyano-2-fluoro-5-nitrobenzoic acid?
The InChIKey is VETQVQIUKQNKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3FN2O4/c9-6-1-4(3-10)7(11(14)15)2-5(6)8(12)13/h1-2H,(H,12,13).
What are the key properties of 4-cyano-2-fluoro-5-nitrobenzoic acid?
4-cyano-2-fluoro-5-nitrobenzoic acid has a molecular weight of 210.12 g/mol, XLogP of 1.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-2-fluoro-5-nitrobenzoic acid is sourced from PubChem (CID 45073549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).