1-bromo-8-chloroisoquinoline-3-carboxylic acid

C10H5BrClNO2 — CID 165441673

IUPAC1-bromo-8-chloroisoquinoline-3-carboxylic acid
SMILESO=C(O)c1cc2cccc(Cl)c2c(Br)n1
InChIInChI=1S/C10H5BrClNO2/c11-9-8-5(2-1-3-6(8)12)4-7(13-9)10(14)15/h1-4H,(H,14,15)
InChIKeySLKUSSNRYRVIDP-UHFFFAOYSA-N
MW286.51 g/mol
LogP3.35
Rot. Bonds1

About 1-bromo-8-chloroisoquinoline-3-carboxylic acid

1-bromo-8-chloroisoquinoline-3-carboxylic acid (PubChem CID 165441673) has the molecular formula C10H5BrClNO2 and a molecular weight of 286.51 g/mol. Its IUPAC name is 1-bromo-8-chloroisoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-bromo-8-chloroisoquinoline-3-carboxylic acid
PubChem CID165441673
Molecular FormulaC10H5BrClNO2
Molecular Weight286.51 g/mol
Exact Mass284.92
IUPAC Name1-bromo-8-chloroisoquinoline-3-carboxylic acid
SMILESO=C(O)c1cc2cccc(Cl)c2c(Br)n1
InChIInChI=1S/C10H5BrClNO2/c11-9-8-5(2-1-3-6(8)12)4-7(13-9)10(14)15/h1-4H,(H,14,15)
InChIKeySLKUSSNRYRVIDP-UHFFFAOYSA-N
XLogP3.35
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.51
LogP ≤ 53.35
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-bromo-8-chloroisoquinoline-3-carboxylic acid?
The IUPAC name of 1-bromo-8-chloroisoquinoline-3-carboxylic acid (CID 165441673) is 1-bromo-8-chloroisoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-bromo-8-chloroisoquinoline-3-carboxylic acid?
The canonical SMILES for 1-bromo-8-chloroisoquinoline-3-carboxylic acid is O=C(O)c1cc2cccc(Cl)c2c(Br)n1.
What is the InChIKey of 1-bromo-8-chloroisoquinoline-3-carboxylic acid?
The InChIKey is SLKUSSNRYRVIDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5BrClNO2/c11-9-8-5(2-1-3-6(8)12)4-7(13-9)10(14)15/h1-4H,(H,14,15).
What are the key properties of 1-bromo-8-chloroisoquinoline-3-carboxylic acid?
1-bromo-8-chloroisoquinoline-3-carboxylic acid has a molecular weight of 286.51 g/mol, XLogP of 3.35, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-8-chloroisoquinoline-3-carboxylic acid is sourced from PubChem (CID 165441673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).