2-(6-methyl-2,3-dihydro-1H-isoindol-1-yl)-2-oxoacetaldehyde

C11H11NO2 — CID 174734512

IUPAC2-(6-methyl-2,3-dihydro-1H-isoindol-1-yl)-2-oxoacetaldehyde
SMILESCc1ccc2c(c1)C(C(=O)C=O)NC2
InChIInChI=1S/C11H11NO2/c1-7-2-3-8-5-12-11(9(8)4-7)10(14)6-13/h2-4,6,11-12H,5H2,1H3
InChIKeyHXUBOAREBAYCBT-UHFFFAOYSA-N
MW189.21 g/mol
LogP0.91
Rot. Bonds2

About 2-(6-methyl-2,3-dihydro-1H-isoindol-1-yl)-2-oxoacetaldehyde

2-(6-methyl-2,3-dihydro-1H-isoindol-1-yl)-2-oxoacetaldehyde (PubChem CID 174734512) has the molecular formula C11H11NO2 and a molecular weight of 189.21 g/mol. Its IUPAC name is 2-(6-methyl-2,3-dihydro-1H-isoindol-1-yl)-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-(6-methyl-2,3-dihydro-1H-isoindol-1-yl)-2-oxoacetaldehyde
PubChem CID174734512
Molecular FormulaC11H11NO2
Molecular Weight189.21 g/mol
Exact Mass189.08
IUPAC Name2-(6-methyl-2,3-dihydro-1H-isoindol-1-yl)-2-oxoacetaldehyde
SMILESCc1ccc2c(c1)C(C(=O)C=O)NC2
InChIInChI=1S/C11H11NO2/c1-7-2-3-8-5-12-11(9(8)4-7)10(14)6-13/h2-4,6,11-12H,5H2,1H3
InChIKeyHXUBOAREBAYCBT-UHFFFAOYSA-N
XLogP0.91
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(6-methyl-2,3-dihydro-1H-isoindol-1-yl)-2-oxoacetaldehyde?
The IUPAC name of 2-(6-methyl-2,3-dihydro-1H-isoindol-1-yl)-2-oxoacetaldehyde (CID 174734512) is 2-(6-methyl-2,3-dihydro-1H-isoindol-1-yl)-2-oxoacetaldehyde.
What is the SMILES notation for 2-(6-methyl-2,3-dihydro-1H-isoindol-1-yl)-2-oxoacetaldehyde?
The canonical SMILES for 2-(6-methyl-2,3-dihydro-1H-isoindol-1-yl)-2-oxoacetaldehyde is Cc1ccc2c(c1)C(C(=O)C=O)NC2.
What is the InChIKey of 2-(6-methyl-2,3-dihydro-1H-isoindol-1-yl)-2-oxoacetaldehyde?
The InChIKey is HXUBOAREBAYCBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2/c1-7-2-3-8-5-12-11(9(8)4-7)10(14)6-13/h2-4,6,11-12H,5H2,1H3.
What are the key properties of 2-(6-methyl-2,3-dihydro-1H-isoindol-1-yl)-2-oxoacetaldehyde?
2-(6-methyl-2,3-dihydro-1H-isoindol-1-yl)-2-oxoacetaldehyde has a molecular weight of 189.21 g/mol, XLogP of 0.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methyl-2,3-dihydro-1H-isoindol-1-yl)-2-oxoacetaldehyde is sourced from PubChem (CID 174734512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).