6-methylisoquinoline-1-carbaldehyde

C11H9NO — CID 82573741

IUPAC6-methylisoquinoline-1-carbaldehyde
SMILESCc1ccc2c(C=O)nccc2c1
InChIInChI=1S/C11H9NO/c1-8-2-3-10-9(6-8)4-5-12-11(10)7-13/h2-7H,1H3
InChIKeyCJULAKDGPLOPLQ-UHFFFAOYSA-N
MW171.20 g/mol
LogP2.36
Rot. Bonds1

About 6-methylisoquinoline-1-carbaldehyde

6-methylisoquinoline-1-carbaldehyde (PubChem CID 82573741) has the molecular formula C11H9NO and a molecular weight of 171.20 g/mol. Its IUPAC name is 6-methylisoquinoline-1-carbaldehyde.

Molecular Properties

Compound Name6-methylisoquinoline-1-carbaldehyde
PubChem CID82573741
Molecular FormulaC11H9NO
Molecular Weight171.20 g/mol
Exact Mass171.07
IUPAC Name6-methylisoquinoline-1-carbaldehyde
SMILESCc1ccc2c(C=O)nccc2c1
InChIInChI=1S/C11H9NO/c1-8-2-3-10-9(6-8)4-5-12-11(10)7-13/h2-7H,1H3
InChIKeyCJULAKDGPLOPLQ-UHFFFAOYSA-N
XLogP2.36
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-methylisoquinoline-1-carbaldehyde?
The IUPAC name of 6-methylisoquinoline-1-carbaldehyde (CID 82573741) is 6-methylisoquinoline-1-carbaldehyde.
What is the SMILES notation for 6-methylisoquinoline-1-carbaldehyde?
The canonical SMILES for 6-methylisoquinoline-1-carbaldehyde is Cc1ccc2c(C=O)nccc2c1.
What is the InChIKey of 6-methylisoquinoline-1-carbaldehyde?
The InChIKey is CJULAKDGPLOPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO/c1-8-2-3-10-9(6-8)4-5-12-11(10)7-13/h2-7H,1H3.
What are the key properties of 6-methylisoquinoline-1-carbaldehyde?
6-methylisoquinoline-1-carbaldehyde has a molecular weight of 171.20 g/mol, XLogP of 2.36, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylisoquinoline-1-carbaldehyde is sourced from PubChem (CID 82573741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).