6-boronoisoquinoline-3-carboxylic acid

C10H8BNO4 — CID 122129745

IUPAC6-boronoisoquinoline-3-carboxylic acid
SMILESO=C(O)c1cc2cc(B(O)O)ccc2cn1
InChIInChI=1S/C10H8BNO4/c13-10(14)9-4-7-3-8(11(15)16)2-1-6(7)5-12-9/h1-5,15-16H,(H,13,14)
InChIKeyONNWBAAKZJTUCB-UHFFFAOYSA-N
MW216.99 g/mol
LogP-0.39
Rot. Bonds2

About 6-boronoisoquinoline-3-carboxylic acid

6-boronoisoquinoline-3-carboxylic acid (PubChem CID 122129745) has the molecular formula C10H8BNO4 and a molecular weight of 216.99 g/mol. Its IUPAC name is 6-boronoisoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-boronoisoquinoline-3-carboxylic acid
PubChem CID122129745
Molecular FormulaC10H8BNO4
Molecular Weight216.99 g/mol
Exact Mass217.05
IUPAC Name6-boronoisoquinoline-3-carboxylic acid
SMILESO=C(O)c1cc2cc(B(O)O)ccc2cn1
InChIInChI=1S/C10H8BNO4/c13-10(14)9-4-7-3-8(11(15)16)2-1-6(7)5-12-9/h1-5,15-16H,(H,13,14)
InChIKeyONNWBAAKZJTUCB-UHFFFAOYSA-N
XLogP-0.39
TPSA90.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.99
LogP ≤ 5-0.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-boronoisoquinoline-3-carboxylic acid?
The IUPAC name of 6-boronoisoquinoline-3-carboxylic acid (CID 122129745) is 6-boronoisoquinoline-3-carboxylic acid.
What is the SMILES notation for 6-boronoisoquinoline-3-carboxylic acid?
The canonical SMILES for 6-boronoisoquinoline-3-carboxylic acid is O=C(O)c1cc2cc(B(O)O)ccc2cn1.
What is the InChIKey of 6-boronoisoquinoline-3-carboxylic acid?
The InChIKey is ONNWBAAKZJTUCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BNO4/c13-10(14)9-4-7-3-8(11(15)16)2-1-6(7)5-12-9/h1-5,15-16H,(H,13,14).
What are the key properties of 6-boronoisoquinoline-3-carboxylic acid?
6-boronoisoquinoline-3-carboxylic acid has a molecular weight of 216.99 g/mol, XLogP of -0.39, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-boronoisoquinoline-3-carboxylic acid is sourced from PubChem (CID 122129745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).