2-fluoro-4-isocyanatobenzoic acid

C8H4FNO3 — CID 169352074

IUPAC2-fluoro-4-isocyanatobenzoic acid
SMILESO=C=Nc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C8H4FNO3/c9-7-3-5(10-4-11)1-2-6(7)8(12)13/h1-3H,(H,12,13)
InChIKeyUHALYRBTTYUHHO-UHFFFAOYSA-N
MW181.12 g/mol
LogP1.49
Rot. Bonds2

About 2-fluoro-4-isocyanatobenzoic acid

2-fluoro-4-isocyanatobenzoic acid (PubChem CID 169352074) has the molecular formula C8H4FNO3 and a molecular weight of 181.12 g/mol. Its IUPAC name is 2-fluoro-4-isocyanatobenzoic acid.

Molecular Properties

Compound Name2-fluoro-4-isocyanatobenzoic acid
PubChem CID169352074
Molecular FormulaC8H4FNO3
Molecular Weight181.12 g/mol
Exact Mass181.02
IUPAC Name2-fluoro-4-isocyanatobenzoic acid
SMILESO=C=Nc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C8H4FNO3/c9-7-3-5(10-4-11)1-2-6(7)8(12)13/h1-3H,(H,12,13)
InChIKeyUHALYRBTTYUHHO-UHFFFAOYSA-N
XLogP1.49
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.12
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-isocyanatobenzoic acid?
The IUPAC name of 2-fluoro-4-isocyanatobenzoic acid (CID 169352074) is 2-fluoro-4-isocyanatobenzoic acid.
What is the SMILES notation for 2-fluoro-4-isocyanatobenzoic acid?
The canonical SMILES for 2-fluoro-4-isocyanatobenzoic acid is O=C=Nc1ccc(C(=O)O)c(F)c1.
What is the InChIKey of 2-fluoro-4-isocyanatobenzoic acid?
The InChIKey is UHALYRBTTYUHHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4FNO3/c9-7-3-5(10-4-11)1-2-6(7)8(12)13/h1-3H,(H,12,13).
What are the key properties of 2-fluoro-4-isocyanatobenzoic acid?
2-fluoro-4-isocyanatobenzoic acid has a molecular weight of 181.12 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-isocyanatobenzoic acid is sourced from PubChem (CID 169352074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).