2-fluoro-3,4-dinitrobenzoic acid

C7H3FN2O6 — CID 22925593

IUPAC2-fluoro-3,4-dinitrobenzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])c([N+](=O)[O-])c1F
InChIInChI=1S/C7H3FN2O6/c8-5-3(7(11)12)1-2-4(9(13)14)6(5)10(15)16/h1-2H,(H,11,12)
InChIKeyNWUOEKZNBDWCTI-UHFFFAOYSA-N
MW230.11 g/mol
LogP1.34
Rot. Bonds3

About 2-fluoro-3,4-dinitrobenzoic acid

2-fluoro-3,4-dinitrobenzoic acid (PubChem CID 22925593) has the molecular formula C7H3FN2O6 and a molecular weight of 230.11 g/mol. Its IUPAC name is 2-fluoro-3,4-dinitrobenzoic acid.

Molecular Properties

Compound Name2-fluoro-3,4-dinitrobenzoic acid
PubChem CID22925593
Molecular FormulaC7H3FN2O6
Molecular Weight230.11 g/mol
Exact Mass230.00
IUPAC Name2-fluoro-3,4-dinitrobenzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])c([N+](=O)[O-])c1F
InChIInChI=1S/C7H3FN2O6/c8-5-3(7(11)12)1-2-4(9(13)14)6(5)10(15)16/h1-2H,(H,11,12)
InChIKeyNWUOEKZNBDWCTI-UHFFFAOYSA-N
XLogP1.34
TPSA123.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.11
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2,4-difluoro-3-nitrobenzoic acid
CID 69257842
2-fluoro-3-methyl-4-nitrobenzoic acid
CID 122405032
sodium 6-carboxy-2,3-dinitrophenolate
CID 131712682
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
3-amino-4-fluoro-2-nitrobenzoic acid
CID 122687122
2,3-dinitrobenzoic acid;2-nitrobenzoic acid
CID 160869744
3,4-difluoro-2-methyl-5-nitrobenzoic acid
CID 143382870
2,5-difluoro-3-nitrobenzoic acid
CID 15622527
4-(4-carboxy-3-nitrophenyl)-2-nitrobenzoic acid
CID 18966829
3-chloro-2-fluoro-6-nitrobenzoic acid
CID 130848879

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3,4-dinitrobenzoic acid?
The IUPAC name of 2-fluoro-3,4-dinitrobenzoic acid (CID 22925593) is 2-fluoro-3,4-dinitrobenzoic acid.
What is the SMILES notation for 2-fluoro-3,4-dinitrobenzoic acid?
The canonical SMILES for 2-fluoro-3,4-dinitrobenzoic acid is O=C(O)c1ccc([N+](=O)[O-])c([N+](=O)[O-])c1F.
What is the InChIKey of 2-fluoro-3,4-dinitrobenzoic acid?
The InChIKey is NWUOEKZNBDWCTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3FN2O6/c8-5-3(7(11)12)1-2-4(9(13)14)6(5)10(15)16/h1-2H,(H,11,12).
What are the key properties of 2-fluoro-3,4-dinitrobenzoic acid?
2-fluoro-3,4-dinitrobenzoic acid has a molecular weight of 230.11 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3,4-dinitrobenzoic acid is sourced from PubChem (CID 22925593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).