2,3-dihydro-1H-isoindole-4-carbaldehyde

C9H9NO — CID 53487438

IUPAC2,3-dihydro-1H-isoindole-4-carbaldehyde
SMILESO=Cc1cccc2c1CNC2
InChIInChI=1S/C9H9NO/c11-6-8-3-1-2-7-4-10-5-9(7)8/h1-3,6,10H,4-5H2
InChIKeyMKGXYADVRDCKBY-UHFFFAOYSA-N
MW147.18 g/mol
LogP1.10
Rot. Bonds1

About 2,3-dihydro-1H-isoindole-4-carbaldehyde

2,3-dihydro-1H-isoindole-4-carbaldehyde (PubChem CID 53487438) has the molecular formula C9H9NO and a molecular weight of 147.18 g/mol. Its IUPAC name is 2,3-dihydro-1H-isoindole-4-carbaldehyde.

Molecular Properties

Compound Name2,3-dihydro-1H-isoindole-4-carbaldehyde
PubChem CID53487438
Molecular FormulaC9H9NO
Molecular Weight147.18 g/mol
Exact Mass147.07
IUPAC Name2,3-dihydro-1H-isoindole-4-carbaldehyde
SMILESO=Cc1cccc2c1CNC2
InChIInChI=1S/C9H9NO/c11-6-8-3-1-2-7-4-10-5-9(7)8/h1-3,6,10H,4-5H2
InChIKeyMKGXYADVRDCKBY-UHFFFAOYSA-N
XLogP1.10
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.18
LogP ≤ 51.10
H-Bond Donors ≤ 51
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 2,3-dihydro-1H-isoindole-4-carbaldehyde?
The IUPAC name of 2,3-dihydro-1H-isoindole-4-carbaldehyde (CID 53487438) is 2,3-dihydro-1H-isoindole-4-carbaldehyde.
What is the SMILES notation for 2,3-dihydro-1H-isoindole-4-carbaldehyde?
The canonical SMILES for 2,3-dihydro-1H-isoindole-4-carbaldehyde is O=Cc1cccc2c1CNC2.
What is the InChIKey of 2,3-dihydro-1H-isoindole-4-carbaldehyde?
The InChIKey is MKGXYADVRDCKBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO/c11-6-8-3-1-2-7-4-10-5-9(7)8/h1-3,6,10H,4-5H2.
What are the key properties of 2,3-dihydro-1H-isoindole-4-carbaldehyde?
2,3-dihydro-1H-isoindole-4-carbaldehyde has a molecular weight of 147.18 g/mol, XLogP of 1.10, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1H-isoindole-4-carbaldehyde is sourced from PubChem (CID 53487438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).