2-fluoro-6-nitrobenzoic acid

C7H4FNO4 — CID 603758

IUPAC2-fluoro-6-nitrobenzoic acid
SMILESO=C(O)c1c(F)cccc1[N+](=O)[O-]
InChIInChI=1S/C7H4FNO4/c8-4-2-1-3-5(9(12)13)6(4)7(10)11/h1-3H,(H,10,11)
InChIKeyMPDZCNPDHUUPRL-UHFFFAOYSA-N
MW185.11 g/mol
LogP1.43
Rot. Bonds2

About 2-fluoro-6-nitrobenzoic acid

2-fluoro-6-nitrobenzoic acid (PubChem CID 603758) has the molecular formula C7H4FNO4 and a molecular weight of 185.11 g/mol. Its IUPAC name is 2-fluoro-6-nitrobenzoic acid.

Molecular Properties

Compound Name2-fluoro-6-nitrobenzoic acid
PubChem CID603758
Molecular FormulaC7H4FNO4
Molecular Weight185.11 g/mol
Exact Mass185.01
IUPAC Name2-fluoro-6-nitrobenzoic acid
SMILESO=C(O)c1c(F)cccc1[N+](=O)[O-]
InChIInChI=1S/C7H4FNO4/c8-4-2-1-3-5(9(12)13)6(4)7(10)11/h1-3H,(H,10,11)
InChIKeyMPDZCNPDHUUPRL-UHFFFAOYSA-N
XLogP1.43
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.11
LogP ≤ 51.43
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

sodium;2,6-dinitrobenzoic acid;sulfanide
CID 174749266
CID 70569621
CID 70569621
2-chloro-6-nitrobenzoic acid
CID 170923318
2-[(2-fluorophenoxy)methyl]-6-nitrobenzoic acid
CID 104825111
sodium 2-carboxy-3-nitrobenzoate
CID 70569623
6-fluoro-2-iodo-3-nitrobenzoic acid
CID 131545530
2-chloro-6-(2-fluoro-6-nitrophenoxy)benzoic acid
CID 104831894
2-fluoro-6-(3-fluoro-4-nitrophenoxy)benzoic acid
CID 79515988
2-isocyano-6-nitrobenzoic acid
CID 171601140
3-chloro-2-fluoro-6-nitrobenzoic acid
CID 130848879
ethyl 3-(2-fluoro-6-nitrophenyl)-3-oxopropanoate
CID 162356660
2-nitro-6-(3-oxidodioxaziridin-3-ium-3-yl)benzoic acid
CID 139086094

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-nitrobenzoic acid?
The IUPAC name of 2-fluoro-6-nitrobenzoic acid (CID 603758) is 2-fluoro-6-nitrobenzoic acid.
What is the SMILES notation for 2-fluoro-6-nitrobenzoic acid?
The canonical SMILES for 2-fluoro-6-nitrobenzoic acid is O=C(O)c1c(F)cccc1[N+](=O)[O-].
What is the InChIKey of 2-fluoro-6-nitrobenzoic acid?
The InChIKey is MPDZCNPDHUUPRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4FNO4/c8-4-2-1-3-5(9(12)13)6(4)7(10)11/h1-3H,(H,10,11).
What are the key properties of 2-fluoro-6-nitrobenzoic acid?
2-fluoro-6-nitrobenzoic acid has a molecular weight of 185.11 g/mol, XLogP of 1.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-nitrobenzoic acid is sourced from PubChem (CID 603758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).