1,2,3,3a,4,5,6,7-octahydrocyclopropa[i]isoindole-1a-carbaldehyde

C10H15NO — CID 142951751

IUPAC1,2,3,3a,4,5,6,7-octahydrocyclopropa[i]isoindole-1a-carbaldehyde
SMILESO=CC12CC13CCCCC3CN2
InChIInChI=1S/C10H15NO/c12-7-10-6-9(10)4-2-1-3-8(9)5-11-10/h7-8,11H,1-6H2
InChIKeyUTPGVXBQBHSMMD-UHFFFAOYSA-N
MW165.24 g/mol
LogP1.11
Rot. Bonds1

About 1,2,3,3a,4,5,6,7-octahydrocyclopropa[i]isoindole-1a-carbaldehyde

1,2,3,3a,4,5,6,7-octahydrocyclopropa[i]isoindole-1a-carbaldehyde (PubChem CID 142951751) has the molecular formula C10H15NO and a molecular weight of 165.24 g/mol. Its IUPAC name is 1,2,3,3a,4,5,6,7-octahydrocyclopropa[i]isoindole-1a-carbaldehyde.

Molecular Properties

Compound Name1,2,3,3a,4,5,6,7-octahydrocyclopropa[i]isoindole-1a-carbaldehyde
PubChem CID142951751
Molecular FormulaC10H15NO
Molecular Weight165.24 g/mol
Exact Mass165.12
IUPAC Name1,2,3,3a,4,5,6,7-octahydrocyclopropa[i]isoindole-1a-carbaldehyde
SMILESO=CC12CC13CCCCC3CN2
InChIInChI=1S/C10H15NO/c12-7-10-6-9(10)4-2-1-3-8(9)5-11-10/h7-8,11H,1-6H2
InChIKeyUTPGVXBQBHSMMD-UHFFFAOYSA-N
XLogP1.11
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.24
LogP ≤ 51.11
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 1,2,3,3a,4,5,6,7-octahydrocyclopropa[i]isoindole-1a-carbaldehyde?
The IUPAC name of 1,2,3,3a,4,5,6,7-octahydrocyclopropa[i]isoindole-1a-carbaldehyde (CID 142951751) is 1,2,3,3a,4,5,6,7-octahydrocyclopropa[i]isoindole-1a-carbaldehyde.
What is the SMILES notation for 1,2,3,3a,4,5,6,7-octahydrocyclopropa[i]isoindole-1a-carbaldehyde?
The canonical SMILES for 1,2,3,3a,4,5,6,7-octahydrocyclopropa[i]isoindole-1a-carbaldehyde is O=CC12CC13CCCCC3CN2.
What is the InChIKey of 1,2,3,3a,4,5,6,7-octahydrocyclopropa[i]isoindole-1a-carbaldehyde?
The InChIKey is UTPGVXBQBHSMMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO/c12-7-10-6-9(10)4-2-1-3-8(9)5-11-10/h7-8,11H,1-6H2.
What are the key properties of 1,2,3,3a,4,5,6,7-octahydrocyclopropa[i]isoindole-1a-carbaldehyde?
1,2,3,3a,4,5,6,7-octahydrocyclopropa[i]isoindole-1a-carbaldehyde has a molecular weight of 165.24 g/mol, XLogP of 1.11, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,3a,4,5,6,7-octahydrocyclopropa[i]isoindole-1a-carbaldehyde is sourced from PubChem (CID 142951751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).