6-bromo-2-methyl-1-oxoisoquinoline-4-carbaldehyde

C11H8BrNO2 — CID 178046629

IUPAC6-bromo-2-methyl-1-oxoisoquinoline-4-carbaldehyde
SMILESCn1cc(C=O)c2cc(Br)ccc2c1=O
InChIInChI=1S/C11H8BrNO2/c1-13-5-7(6-14)10-4-8(12)2-3-9(10)11(13)15/h2-6H,1H3
InChIKeySDDKLIOFSTZWLK-UHFFFAOYSA-N
MW266.09 g/mol
LogP2.11
Rot. Bonds1

About 6-bromo-2-methyl-1-oxoisoquinoline-4-carbaldehyde

6-bromo-2-methyl-1-oxoisoquinoline-4-carbaldehyde (PubChem CID 178046629) has the molecular formula C11H8BrNO2 and a molecular weight of 266.09 g/mol. Its IUPAC name is 6-bromo-2-methyl-1-oxoisoquinoline-4-carbaldehyde.

Molecular Properties

Compound Name6-bromo-2-methyl-1-oxoisoquinoline-4-carbaldehyde
PubChem CID178046629
Molecular FormulaC11H8BrNO2
Molecular Weight266.09 g/mol
Exact Mass264.97
IUPAC Name6-bromo-2-methyl-1-oxoisoquinoline-4-carbaldehyde
SMILESCn1cc(C=O)c2cc(Br)ccc2c1=O
InChIInChI=1S/C11H8BrNO2/c1-13-5-7(6-14)10-4-8(12)2-3-9(10)11(13)15/h2-6H,1H3
InChIKeySDDKLIOFSTZWLK-UHFFFAOYSA-N
XLogP2.11
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.09
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-methyl-1-oxoisoquinoline-4-carbaldehyde?
The IUPAC name of 6-bromo-2-methyl-1-oxoisoquinoline-4-carbaldehyde (CID 178046629) is 6-bromo-2-methyl-1-oxoisoquinoline-4-carbaldehyde.
What is the SMILES notation for 6-bromo-2-methyl-1-oxoisoquinoline-4-carbaldehyde?
The canonical SMILES for 6-bromo-2-methyl-1-oxoisoquinoline-4-carbaldehyde is Cn1cc(C=O)c2cc(Br)ccc2c1=O.
What is the InChIKey of 6-bromo-2-methyl-1-oxoisoquinoline-4-carbaldehyde?
The InChIKey is SDDKLIOFSTZWLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrNO2/c1-13-5-7(6-14)10-4-8(12)2-3-9(10)11(13)15/h2-6H,1H3.
What are the key properties of 6-bromo-2-methyl-1-oxoisoquinoline-4-carbaldehyde?
6-bromo-2-methyl-1-oxoisoquinoline-4-carbaldehyde has a molecular weight of 266.09 g/mol, XLogP of 2.11, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-methyl-1-oxoisoquinoline-4-carbaldehyde is sourced from PubChem (CID 178046629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).