3-chloro-7-fluoroisoquinoline-4-carboxylic acid

C10H5ClFNO2 — CID 131699873

IUPAC3-chloro-7-fluoroisoquinoline-4-carboxylic acid
SMILESO=C(O)c1c(Cl)ncc2cc(F)ccc12
InChIInChI=1S/C10H5ClFNO2/c11-9-8(10(14)15)7-2-1-6(12)3-5(7)4-13-9/h1-4H,(H,14,15)
InChIKeyNZMLHTZNKMJCIY-UHFFFAOYSA-N
MW225.61 g/mol
LogP2.73
Rot. Bonds1

About 3-chloro-7-fluoroisoquinoline-4-carboxylic acid

3-chloro-7-fluoroisoquinoline-4-carboxylic acid (PubChem CID 131699873) has the molecular formula C10H5ClFNO2 and a molecular weight of 225.61 g/mol. Its IUPAC name is 3-chloro-7-fluoroisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name3-chloro-7-fluoroisoquinoline-4-carboxylic acid
PubChem CID131699873
Molecular FormulaC10H5ClFNO2
Molecular Weight225.61 g/mol
Exact Mass225.00
IUPAC Name3-chloro-7-fluoroisoquinoline-4-carboxylic acid
SMILESO=C(O)c1c(Cl)ncc2cc(F)ccc12
InChIInChI=1S/C10H5ClFNO2/c11-9-8(10(14)15)7-2-1-6(12)3-5(7)4-13-9/h1-4H,(H,14,15)
InChIKeyNZMLHTZNKMJCIY-UHFFFAOYSA-N
XLogP2.73
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.61
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-7-fluoroisoquinoline-4-carboxylic acid?
The IUPAC name of 3-chloro-7-fluoroisoquinoline-4-carboxylic acid (CID 131699873) is 3-chloro-7-fluoroisoquinoline-4-carboxylic acid.
What is the SMILES notation for 3-chloro-7-fluoroisoquinoline-4-carboxylic acid?
The canonical SMILES for 3-chloro-7-fluoroisoquinoline-4-carboxylic acid is O=C(O)c1c(Cl)ncc2cc(F)ccc12.
What is the InChIKey of 3-chloro-7-fluoroisoquinoline-4-carboxylic acid?
The InChIKey is NZMLHTZNKMJCIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5ClFNO2/c11-9-8(10(14)15)7-2-1-6(12)3-5(7)4-13-9/h1-4H,(H,14,15).
What are the key properties of 3-chloro-7-fluoroisoquinoline-4-carboxylic acid?
3-chloro-7-fluoroisoquinoline-4-carboxylic acid has a molecular weight of 225.61 g/mol, XLogP of 2.73, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-7-fluoroisoquinoline-4-carboxylic acid is sourced from PubChem (CID 131699873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).