5-bromo-7-methylisoquinoline-1-carboxylic acid

C11H8BrNO2 — CID 82572033

IUPAC5-bromo-7-methylisoquinoline-1-carboxylic acid
SMILESCc1cc(Br)c2ccnc(C(=O)O)c2c1
InChIInChI=1S/C11H8BrNO2/c1-6-4-8-7(9(12)5-6)2-3-13-10(8)11(14)15/h2-5H,1H3,(H,14,15)
InChIKeyFFZPVRDAYPJXCM-UHFFFAOYSA-N
MW266.09 g/mol
LogP3.00
Rot. Bonds1

About 5-bromo-7-methylisoquinoline-1-carboxylic acid

5-bromo-7-methylisoquinoline-1-carboxylic acid (PubChem CID 82572033) has the molecular formula C11H8BrNO2 and a molecular weight of 266.09 g/mol. Its IUPAC name is 5-bromo-7-methylisoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name5-bromo-7-methylisoquinoline-1-carboxylic acid
PubChem CID82572033
Molecular FormulaC11H8BrNO2
Molecular Weight266.09 g/mol
Exact Mass264.97
IUPAC Name5-bromo-7-methylisoquinoline-1-carboxylic acid
SMILESCc1cc(Br)c2ccnc(C(=O)O)c2c1
InChIInChI=1S/C11H8BrNO2/c1-6-4-8-7(9(12)5-6)2-3-13-10(8)11(14)15/h2-5H,1H3,(H,14,15)
InChIKeyFFZPVRDAYPJXCM-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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-7-methylisoquinoline-1-carboxylic acid?
The IUPAC name of 5-bromo-7-methylisoquinoline-1-carboxylic acid (CID 82572033) is 5-bromo-7-methylisoquinoline-1-carboxylic acid.
What is the SMILES notation for 5-bromo-7-methylisoquinoline-1-carboxylic acid?
The canonical SMILES for 5-bromo-7-methylisoquinoline-1-carboxylic acid is Cc1cc(Br)c2ccnc(C(=O)O)c2c1.
What is the InChIKey of 5-bromo-7-methylisoquinoline-1-carboxylic acid?
The InChIKey is FFZPVRDAYPJXCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrNO2/c1-6-4-8-7(9(12)5-6)2-3-13-10(8)11(14)15/h2-5H,1H3,(H,14,15).
What are the key properties of 5-bromo-7-methylisoquinoline-1-carboxylic acid?
5-bromo-7-methylisoquinoline-1-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 5-bromo-7-methylisoquinoline-1-carboxylic acid is sourced from PubChem (CID 82572033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).