2-(2-azidoethyl)-7a-(methoxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindole

C12H22N4O — CID 121204302

IUPAC2-(2-azidoethyl)-7a-(methoxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindole
SMILESCOCC12CCCCC1CN(CCN=[N+]=[N-])C2
InChIInChI=1S/C12H22N4O/c1-17-10-12-5-3-2-4-11(12)8-16(9-12)7-6-14-15-13/h11H,2-10H2,1H3
InChIKeyQNTZWFKIOBSUNN-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.44
Rot. Bonds5

About 2-(2-azidoethyl)-7a-(methoxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindole

2-(2-azidoethyl)-7a-(methoxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindole (PubChem CID 121204302) has the molecular formula C12H22N4O and a molecular weight of 238.33 g/mol. Its IUPAC name is 2-(2-azidoethyl)-7a-(methoxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindole.

Molecular Properties

Compound Name2-(2-azidoethyl)-7a-(methoxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindole
PubChem CID121204302
Molecular FormulaC12H22N4O
Molecular Weight238.33 g/mol
Exact Mass238.18
IUPAC Name2-(2-azidoethyl)-7a-(methoxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindole
SMILESCOCC12CCCCC1CN(CCN=[N+]=[N-])C2
InChIInChI=1S/C12H22N4O/c1-17-10-12-5-3-2-4-11(12)8-16(9-12)7-6-14-15-13/h11H,2-10H2,1H3
InChIKeyQNTZWFKIOBSUNN-UHFFFAOYSA-N
XLogP2.44
TPSA61.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-azidoethyl)-7a-(methoxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindole?
The IUPAC name of 2-(2-azidoethyl)-7a-(methoxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindole (CID 121204302) is 2-(2-azidoethyl)-7a-(methoxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindole.
What is the SMILES notation for 2-(2-azidoethyl)-7a-(methoxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindole?
The canonical SMILES for 2-(2-azidoethyl)-7a-(methoxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindole is COCC12CCCCC1CN(CCN=[N+]=[N-])C2.
What is the InChIKey of 2-(2-azidoethyl)-7a-(methoxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindole?
The InChIKey is QNTZWFKIOBSUNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O/c1-17-10-12-5-3-2-4-11(12)8-16(9-12)7-6-14-15-13/h11H,2-10H2,1H3.
What are the key properties of 2-(2-azidoethyl)-7a-(methoxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindole?
2-(2-azidoethyl)-7a-(methoxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindole has a molecular weight of 238.33 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-azidoethyl)-7a-(methoxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindole is sourced from PubChem (CID 121204302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).