1-bromo-7-methylisoquinoline-3-carboxylic acid

C11H8BrNO2 — CID 165441671

IUPAC1-bromo-7-methylisoquinoline-3-carboxylic acid
SMILESCc1ccc2cc(C(=O)O)nc(Br)c2c1
InChIInChI=1S/C11H8BrNO2/c1-6-2-3-7-5-9(11(14)15)13-10(12)8(7)4-6/h2-5H,1H3,(H,14,15)
InChIKeyDJIWDVFJEBNSBA-UHFFFAOYSA-N
MW266.09 g/mol
LogP3.00
Rot. Bonds1

About 1-bromo-7-methylisoquinoline-3-carboxylic acid

1-bromo-7-methylisoquinoline-3-carboxylic acid (PubChem CID 165441671) has the molecular formula C11H8BrNO2 and a molecular weight of 266.09 g/mol. Its IUPAC name is 1-bromo-7-methylisoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-bromo-7-methylisoquinoline-3-carboxylic acid
PubChem CID165441671
Molecular FormulaC11H8BrNO2
Molecular Weight266.09 g/mol
Exact Mass264.97
IUPAC Name1-bromo-7-methylisoquinoline-3-carboxylic acid
SMILESCc1ccc2cc(C(=O)O)nc(Br)c2c1
InChIInChI=1S/C11H8BrNO2/c1-6-2-3-7-5-9(11(14)15)13-10(12)8(7)4-6/h2-5H,1H3,(H,14,15)
InChIKeyDJIWDVFJEBNSBA-UHFFFAOYSA-N
XLogP3.00
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.09
LogP ≤ 53.00
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-7-methylisoquinoline-3-carboxylic acid?
The IUPAC name of 1-bromo-7-methylisoquinoline-3-carboxylic acid (CID 165441671) is 1-bromo-7-methylisoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-bromo-7-methylisoquinoline-3-carboxylic acid?
The canonical SMILES for 1-bromo-7-methylisoquinoline-3-carboxylic acid is Cc1ccc2cc(C(=O)O)nc(Br)c2c1.
What is the InChIKey of 1-bromo-7-methylisoquinoline-3-carboxylic acid?
The InChIKey is DJIWDVFJEBNSBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrNO2/c1-6-2-3-7-5-9(11(14)15)13-10(12)8(7)4-6/h2-5H,1H3,(H,14,15).
What are the key properties of 1-bromo-7-methylisoquinoline-3-carboxylic acid?
1-bromo-7-methylisoquinoline-3-carboxylic acid has a molecular weight of 266.09 g/mol, XLogP of 3.00, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-7-methylisoquinoline-3-carboxylic acid is sourced from PubChem (CID 165441671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).