4-fluoro-3-isocyanobenzoic acid

C8H4FNO2 — CID 59847705

IUPAC4-fluoro-3-isocyanobenzoic acid
SMILES[C-]#[N+]c1cc(C(=O)O)ccc1F
InChIInChI=1S/C8H4FNO2/c1-10-7-4-5(8(11)12)2-3-6(7)9/h2-4H,(H,11,12)
InChIKeyJAASXERJECOYGA-UHFFFAOYSA-N
MW165.12 g/mol
LogP2.07
Rot. Bonds1

About 4-fluoro-3-isocyanobenzoic acid

4-fluoro-3-isocyanobenzoic acid (PubChem CID 59847705) has the molecular formula C8H4FNO2 and a molecular weight of 165.12 g/mol. Its IUPAC name is 4-fluoro-3-isocyanobenzoic acid.

Molecular Properties

Compound Name4-fluoro-3-isocyanobenzoic acid
PubChem CID59847705
Molecular FormulaC8H4FNO2
Molecular Weight165.12 g/mol
Exact Mass165.02
IUPAC Name4-fluoro-3-isocyanobenzoic acid
SMILES[C-]#[N+]c1cc(C(=O)O)ccc1F
InChIInChI=1S/C8H4FNO2/c1-10-7-4-5(8(11)12)2-3-6(7)9/h2-4H,(H,11,12)
InChIKeyJAASXERJECOYGA-UHFFFAOYSA-N
XLogP2.07
TPSA41.66 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.12
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

4-(2-fluorophenyl)-3-isocyanobenzoic acid
CID 59781677
3-amino-4-isocyanobenzoic acid
CID 59444831
2-(4-fluoro-3-isocyanophenyl)acetic acid
CID 58834662
8-(2,4-difluorophenyl)-7-isocyanonaphthalene-2-carboxylic acid
CID 88553969
4-(5-fluoro-2-isocyanophenyl)-2-methyl-2H-chromene-6-carboxylic acid
CID 58406592
3-(2,4-difluorophenyl)-4-fluorobenzoic acid
CID 52984009
4-chloro-3-fluorobenzoic acid
CID 2736536
3-fluoro-4-sulfinobenzoic acid
CID 154059584
4-fluoro-3-trimethylsilylbenzoic acid
CID 11736002
methyl 3-fluoro-4-isocyanobenzoate
CID 55265438
3-[(1S,2R)-2-aminocyclopropyl]-4-fluorobenzoic acid
CID 140688632
bis(chromium(3+));bis(3-cyano-4-fluorobenzoic acid);tris(oxygen(2-))
CID 173117282

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-isocyanobenzoic acid?
The IUPAC name of 4-fluoro-3-isocyanobenzoic acid (CID 59847705) is 4-fluoro-3-isocyanobenzoic acid.
What is the SMILES notation for 4-fluoro-3-isocyanobenzoic acid?
The canonical SMILES for 4-fluoro-3-isocyanobenzoic acid is [C-]#[N+]c1cc(C(=O)O)ccc1F.
What is the InChIKey of 4-fluoro-3-isocyanobenzoic acid?
The InChIKey is JAASXERJECOYGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4FNO2/c1-10-7-4-5(8(11)12)2-3-6(7)9/h2-4H,(H,11,12).
What are the key properties of 4-fluoro-3-isocyanobenzoic acid?
4-fluoro-3-isocyanobenzoic acid has a molecular weight of 165.12 g/mol, XLogP of 2.07, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-isocyanobenzoic acid is sourced from PubChem (CID 59847705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).