1,5-dichloroisoquinoline-4-carboxylic acid

C10H5Cl2NO2 — CID 84703045

IUPAC1,5-dichloroisoquinoline-4-carboxylic acid
SMILESO=C(O)c1cnc(Cl)c2cccc(Cl)c12
InChIInChI=1S/C10H5Cl2NO2/c11-7-3-1-2-5-8(7)6(10(14)15)4-13-9(5)12/h1-4H,(H,14,15)
InChIKeyKGIGYRSTECNLOW-UHFFFAOYSA-N
MW242.06 g/mol
LogP3.24
Rot. Bonds1

About 1,5-dichloroisoquinoline-4-carboxylic acid

1,5-dichloroisoquinoline-4-carboxylic acid (PubChem CID 84703045) has the molecular formula C10H5Cl2NO2 and a molecular weight of 242.06 g/mol. Its IUPAC name is 1,5-dichloroisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name1,5-dichloroisoquinoline-4-carboxylic acid
PubChem CID84703045
Molecular FormulaC10H5Cl2NO2
Molecular Weight242.06 g/mol
Exact Mass240.97
IUPAC Name1,5-dichloroisoquinoline-4-carboxylic acid
SMILESO=C(O)c1cnc(Cl)c2cccc(Cl)c12
InChIInChI=1S/C10H5Cl2NO2/c11-7-3-1-2-5-8(7)6(10(14)15)4-13-9(5)12/h1-4H,(H,14,15)
InChIKeyKGIGYRSTECNLOW-UHFFFAOYSA-N
XLogP3.24
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.06
LogP ≤ 53.24
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 1,5-dichloroisoquinoline-4-carboxylic acid?
The IUPAC name of 1,5-dichloroisoquinoline-4-carboxylic acid (CID 84703045) is 1,5-dichloroisoquinoline-4-carboxylic acid.
What is the SMILES notation for 1,5-dichloroisoquinoline-4-carboxylic acid?
The canonical SMILES for 1,5-dichloroisoquinoline-4-carboxylic acid is O=C(O)c1cnc(Cl)c2cccc(Cl)c12.
What is the InChIKey of 1,5-dichloroisoquinoline-4-carboxylic acid?
The InChIKey is KGIGYRSTECNLOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5Cl2NO2/c11-7-3-1-2-5-8(7)6(10(14)15)4-13-9(5)12/h1-4H,(H,14,15).
What are the key properties of 1,5-dichloroisoquinoline-4-carboxylic acid?
1,5-dichloroisoquinoline-4-carboxylic acid has a molecular weight of 242.06 g/mol, XLogP of 3.24, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dichloroisoquinoline-4-carboxylic acid is sourced from PubChem (CID 84703045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).