3-fluoroisoquinoline-4-carboxylic acid

C10H6FNO2 — CID 178201715

IUPAC3-fluoroisoquinoline-4-carboxylic acid
SMILESO=C(O)c1c(F)ncc2ccccc12
InChIInChI=1S/C10H6FNO2/c11-9-8(10(13)14)7-4-2-1-3-6(7)5-12-9/h1-5H,(H,13,14)
InChIKeyTXTJCUQFHHENLG-UHFFFAOYSA-N
MW191.16 g/mol
LogP2.07
Rot. Bonds1

About 3-fluoroisoquinoline-4-carboxylic acid

3-fluoroisoquinoline-4-carboxylic acid (PubChem CID 178201715) has the molecular formula C10H6FNO2 and a molecular weight of 191.16 g/mol. Its IUPAC name is 3-fluoroisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name3-fluoroisoquinoline-4-carboxylic acid
PubChem CID178201715
Molecular FormulaC10H6FNO2
Molecular Weight191.16 g/mol
Exact Mass191.04
IUPAC Name3-fluoroisoquinoline-4-carboxylic acid
SMILESO=C(O)c1c(F)ncc2ccccc12
InChIInChI=1S/C10H6FNO2/c11-9-8(10(13)14)7-4-2-1-3-6(7)5-12-9/h1-5H,(H,13,14)
InChIKeyTXTJCUQFHHENLG-UHFFFAOYSA-N
XLogP2.07
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.16
LogP ≤ 52.07
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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Related Compounds

Quinoline-3-carboxylic acid
CID 80971
2-(Pyridin-3-yl)benzoic acid
CID 2760505
5-(2-Phenyleth-1-Ynyl)Nicotinic Acid
CID 2779236
8-Quinolinecarboxylic acid
CID 66582
Isoquinoline-1-carboxylic acid
CID 68092
Isoquinoline-5-carboxylic acid
CID 260936
6-Phenylnicotinic acid
CID 120118
5-Phenylpyridine-3-carboxylic acid
CID 346160
Methyl isoquinoline-5-carboxylate
CID 313259
Isoquinoline-6-carboxylic acid
CID 22128831
2-(Pyridin-4-yl)benzoic acid
CID 12130775
2-Phenylnicotinic acid
CID 97489

Frequently Asked Questions

What is the IUPAC name of 3-fluoroisoquinoline-4-carboxylic acid?
The IUPAC name of 3-fluoroisoquinoline-4-carboxylic acid (CID 178201715) is 3-fluoroisoquinoline-4-carboxylic acid.
What is the SMILES notation for 3-fluoroisoquinoline-4-carboxylic acid?
The canonical SMILES for 3-fluoroisoquinoline-4-carboxylic acid is O=C(O)c1c(F)ncc2ccccc12.
What is the InChIKey of 3-fluoroisoquinoline-4-carboxylic acid?
The InChIKey is TXTJCUQFHHENLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6FNO2/c11-9-8(10(13)14)7-4-2-1-3-6(7)5-12-9/h1-5H,(H,13,14).
What are the key properties of 3-fluoroisoquinoline-4-carboxylic acid?
3-fluoroisoquinoline-4-carboxylic acid has a molecular weight of 191.16 g/mol, XLogP of 2.07, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoroisoquinoline-4-carboxylic acid is sourced from PubChem (CID 178201715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).