4,5-dihydro-3H-isoindole-1-carbaldehyde

C9H9NO — CID 174728721

IUPAC4,5-dihydro-3H-isoindole-1-carbaldehyde
SMILESO=CC1=NCC2=C1C=CCC2
InChIInChI=1S/C9H9NO/c11-6-9-8-4-2-1-3-7(8)5-10-9/h2,4,6H,1,3,5H2
InChIKeyBLMWOXXVYBJHLQ-UHFFFAOYSA-N
MW147.18 g/mol
LogP1.29
Rot. Bonds1

About 4,5-dihydro-3H-isoindole-1-carbaldehyde

4,5-dihydro-3H-isoindole-1-carbaldehyde (PubChem CID 174728721) has the molecular formula C9H9NO and a molecular weight of 147.18 g/mol. Its IUPAC name is 4,5-dihydro-3H-isoindole-1-carbaldehyde.

Molecular Properties

Compound Name4,5-dihydro-3H-isoindole-1-carbaldehyde
PubChem CID174728721
Molecular FormulaC9H9NO
Molecular Weight147.18 g/mol
Exact Mass147.07
IUPAC Name4,5-dihydro-3H-isoindole-1-carbaldehyde
SMILESO=CC1=NCC2=C1C=CCC2
InChIInChI=1S/C9H9NO/c11-6-9-8-4-2-1-3-7(8)5-10-9/h2,4,6H,1,3,5H2
InChIKeyBLMWOXXVYBJHLQ-UHFFFAOYSA-N
XLogP1.29
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.18
LogP ≤ 51.29
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 4,5-dihydro-3H-isoindole-1-carbaldehyde?
The IUPAC name of 4,5-dihydro-3H-isoindole-1-carbaldehyde (CID 174728721) is 4,5-dihydro-3H-isoindole-1-carbaldehyde.
What is the SMILES notation for 4,5-dihydro-3H-isoindole-1-carbaldehyde?
The canonical SMILES for 4,5-dihydro-3H-isoindole-1-carbaldehyde is O=CC1=NCC2=C1C=CCC2.
What is the InChIKey of 4,5-dihydro-3H-isoindole-1-carbaldehyde?
The InChIKey is BLMWOXXVYBJHLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO/c11-6-9-8-4-2-1-3-7(8)5-10-9/h2,4,6H,1,3,5H2.
What are the key properties of 4,5-dihydro-3H-isoindole-1-carbaldehyde?
4,5-dihydro-3H-isoindole-1-carbaldehyde has a molecular weight of 147.18 g/mol, XLogP of 1.29, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydro-3H-isoindole-1-carbaldehyde is sourced from PubChem (CID 174728721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).