2-cyclopropyl-3-oxo-1H-isoindole-5-carbaldehyde

C12H11NO2 — CID 83819356

IUPAC2-cyclopropyl-3-oxo-1H-isoindole-5-carbaldehyde
SMILESO=Cc1ccc2c(c1)C(=O)N(C1CC1)C2
InChIInChI=1S/C12H11NO2/c14-7-8-1-2-9-6-13(10-3-4-10)12(15)11(9)5-8/h1-2,5,7,10H,3-4,6H2
InChIKeySQBJKJSULRPTON-UHFFFAOYSA-N
MW201.23 g/mol
LogP1.62
Rot. Bonds2

About 2-cyclopropyl-3-oxo-1H-isoindole-5-carbaldehyde

2-cyclopropyl-3-oxo-1H-isoindole-5-carbaldehyde (PubChem CID 83819356) has the molecular formula C12H11NO2 and a molecular weight of 201.23 g/mol. Its IUPAC name is 2-cyclopropyl-3-oxo-1H-isoindole-5-carbaldehyde.

Molecular Properties

Compound Name2-cyclopropyl-3-oxo-1H-isoindole-5-carbaldehyde
PubChem CID83819356
Molecular FormulaC12H11NO2
Molecular Weight201.23 g/mol
Exact Mass201.08
IUPAC Name2-cyclopropyl-3-oxo-1H-isoindole-5-carbaldehyde
SMILESO=Cc1ccc2c(c1)C(=O)N(C1CC1)C2
InChIInChI=1S/C12H11NO2/c14-7-8-1-2-9-6-13(10-3-4-10)12(15)11(9)5-8/h1-2,5,7,10H,3-4,6H2
InChIKeySQBJKJSULRPTON-UHFFFAOYSA-N
XLogP1.62
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.23
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-ethenyl-2-(oxolan-3-yl)-3H-isoindol-1-one
CID 172876198
2-cyclopropyl-6-piperidin-4-yloxy-3H-isoindol-1-one
CID 129278486
2-cyclopropyl-6-pyrrolidin-2-yl-3H-isoindol-1-one
CID 117358132
2-cyclopropyl-6-(piperidin-4-ylmethyl)-3H-isoindol-1-one
CID 117429366
2-cyclopropyl-6-[2-(methylamino)ethyl]-3H-isoindol-1-one
CID 83840436
6-amino-2-(1-methylpiperidin-4-yl)-3H-isoindol-1-one
CID 170046281
2-cyclopropyl-6-piperidin-3-yl-3H-isoindol-1-one
CID 117394555
4-(2-cyclopropyl-3-oxo-1H-isoindol-5-yl)butanoic acid
CID 117401771
6-(5-amino-1H-pyrazol-4-yl)-2-cyclopropyl-3H-isoindol-1-one
CID 117388985
3-amino-3-(2-cyclopropyl-3-oxo-1H-isoindol-5-yl)propanoic acid
CID 117404902
5-(2-cyclopropyl-3-oxo-1H-isoindol-5-yl)-1-methylpyrazole-3-carboxylic acid
CID 117478835
2-cyclohexyl-6-(4-methylpiperazin-1-yl)-3H-isoindol-1-one
CID 21129747

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-3-oxo-1H-isoindole-5-carbaldehyde?
The IUPAC name of 2-cyclopropyl-3-oxo-1H-isoindole-5-carbaldehyde (CID 83819356) is 2-cyclopropyl-3-oxo-1H-isoindole-5-carbaldehyde.
What is the SMILES notation for 2-cyclopropyl-3-oxo-1H-isoindole-5-carbaldehyde?
The canonical SMILES for 2-cyclopropyl-3-oxo-1H-isoindole-5-carbaldehyde is O=Cc1ccc2c(c1)C(=O)N(C1CC1)C2.
What is the InChIKey of 2-cyclopropyl-3-oxo-1H-isoindole-5-carbaldehyde?
The InChIKey is SQBJKJSULRPTON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2/c14-7-8-1-2-9-6-13(10-3-4-10)12(15)11(9)5-8/h1-2,5,7,10H,3-4,6H2.
What are the key properties of 2-cyclopropyl-3-oxo-1H-isoindole-5-carbaldehyde?
2-cyclopropyl-3-oxo-1H-isoindole-5-carbaldehyde has a molecular weight of 201.23 g/mol, XLogP of 1.62, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-3-oxo-1H-isoindole-5-carbaldehyde is sourced from PubChem (CID 83819356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).