4-chloro-2-fluoro-5-isocyanatobenzoic acid

C8H3ClFNO3 — CID 169353317

IUPAC4-chloro-2-fluoro-5-isocyanatobenzoic acid
SMILESO=C=Nc1cc(C(=O)O)c(F)cc1Cl
InChIInChI=1S/C8H3ClFNO3/c9-5-2-6(10)4(8(13)14)1-7(5)11-3-12/h1-2H,(H,13,14)
InChIKeyMCVFLCHTUGOCIE-UHFFFAOYSA-N
MW215.57 g/mol
LogP2.14
Rot. Bonds2

About 4-chloro-2-fluoro-5-isocyanatobenzoic acid

4-chloro-2-fluoro-5-isocyanatobenzoic acid (PubChem CID 169353317) has the molecular formula C8H3ClFNO3 and a molecular weight of 215.57 g/mol. Its IUPAC name is 4-chloro-2-fluoro-5-isocyanatobenzoic acid.

Molecular Properties

Compound Name4-chloro-2-fluoro-5-isocyanatobenzoic acid
PubChem CID169353317
Molecular FormulaC8H3ClFNO3
Molecular Weight215.57 g/mol
Exact Mass214.98
IUPAC Name4-chloro-2-fluoro-5-isocyanatobenzoic acid
SMILESO=C=Nc1cc(C(=O)O)c(F)cc1Cl
InChIInChI=1S/C8H3ClFNO3/c9-5-2-6(10)4(8(13)14)1-7(5)11-3-12/h1-2H,(H,13,14)
InChIKeyMCVFLCHTUGOCIE-UHFFFAOYSA-N
XLogP2.14
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.57
LogP ≤ 52.14
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'}

Analyze 4-chloro-2-fluoro-5-isocyanatobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-fluoro-5-isocyanatobenzoic acid?
The IUPAC name of 4-chloro-2-fluoro-5-isocyanatobenzoic acid (CID 169353317) is 4-chloro-2-fluoro-5-isocyanatobenzoic acid.
What is the SMILES notation for 4-chloro-2-fluoro-5-isocyanatobenzoic acid?
The canonical SMILES for 4-chloro-2-fluoro-5-isocyanatobenzoic acid is O=C=Nc1cc(C(=O)O)c(F)cc1Cl.
What is the InChIKey of 4-chloro-2-fluoro-5-isocyanatobenzoic acid?
The InChIKey is MCVFLCHTUGOCIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3ClFNO3/c9-5-2-6(10)4(8(13)14)1-7(5)11-3-12/h1-2H,(H,13,14).
What are the key properties of 4-chloro-2-fluoro-5-isocyanatobenzoic acid?
4-chloro-2-fluoro-5-isocyanatobenzoic acid has a molecular weight of 215.57 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-fluoro-5-isocyanatobenzoic acid is sourced from PubChem (CID 169353317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).