[2-(2-azidoethyl)-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methanol

C11H20N4O — CID 121204280

IUPAC[2-(2-azidoethyl)-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methanol
SMILES[N-]=[N+]=NCCN1CC2CCCCC2(CO)C1
InChIInChI=1S/C11H20N4O/c12-14-13-5-6-15-7-10-3-1-2-4-11(10,8-15)9-16/h10,16H,1-9H2
InChIKeySZBRCKWOLJYBGI-UHFFFAOYSA-N
MW224.31 g/mol
LogP1.78
Rot. Bonds4

About [2-(2-azidoethyl)-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methanol

[2-(2-azidoethyl)-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methanol (PubChem CID 121204280) has the molecular formula C11H20N4O and a molecular weight of 224.31 g/mol. Its IUPAC name is [2-(2-azidoethyl)-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methanol.

Molecular Properties

Compound Name[2-(2-azidoethyl)-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methanol
PubChem CID121204280
Molecular FormulaC11H20N4O
Molecular Weight224.31 g/mol
Exact Mass224.16
IUPAC Name[2-(2-azidoethyl)-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methanol
SMILES[N-]=[N+]=NCCN1CC2CCCCC2(CO)C1
InChIInChI=1S/C11H20N4O/c12-14-13-5-6-15-7-10-3-1-2-4-11(10,8-15)9-16/h10,16H,1-9H2
InChIKeySZBRCKWOLJYBGI-UHFFFAOYSA-N
XLogP1.78
TPSA72.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.31
LogP ≤ 51.78
H-Bond Donors ≤ 51
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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Related Compounds

[7a-(Hydroxymethyl)-2-methyl-1,3,4,5,6,7-hexahydroisoindol-3a-yl]methanol
CID 60006987
(2-(2-Azidoethyl)-2-azaspiro[4.4]nonan-4-yl)methanol
CID 121202806
(2-(2-Azidoethyl)-2-azaspiro[4.5]decan-4-yl)methanol
CID 121202856
(2-(2-aminoethyl)octahydro-3aH-isoindol-3a-yl)methanol
CID 121204277
(2-(3-aminopropyl)octahydro-3aH-isoindol-3a-yl)methanol
CID 121204278
2-(3a-(hydroxymethyl)octahydro-2H-isoindol-2-yl)ethan-1-ol
CID 121204279
(2-aminooctahydro-3aH-isoindol-3a-yl)methanol
CID 121204293
2-azido-1-(3a-(hydroxymethyl)octahydro-2H-isoindol-2-yl)ethan-1-one
CID 121204295
2-(2-azidoethyl)-3a-(methoxymethyl)octahydro-1H-isoindole
CID 121204302
[(3aS,7aS)-2-(3-aminopropyl)-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methanol
CID 129495827
[(3aR,7aR)-2-(3-aminopropyl)-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methanol
CID 129495828
[(3aS,7aR)-2-(3-aminopropyl)-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methanol
CID 129495829

Frequently Asked Questions

What is the IUPAC name of [2-(2-azidoethyl)-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methanol?
The IUPAC name of [2-(2-azidoethyl)-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methanol (CID 121204280) is [2-(2-azidoethyl)-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methanol.
What is the SMILES notation for [2-(2-azidoethyl)-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methanol?
The canonical SMILES for [2-(2-azidoethyl)-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methanol is [N-]=[N+]=NCCN1CC2CCCCC2(CO)C1.
What is the InChIKey of [2-(2-azidoethyl)-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methanol?
The InChIKey is SZBRCKWOLJYBGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O/c12-14-13-5-6-15-7-10-3-1-2-4-11(10,8-15)9-16/h10,16H,1-9H2.
What are the key properties of [2-(2-azidoethyl)-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methanol?
[2-(2-azidoethyl)-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methanol has a molecular weight of 224.31 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-azidoethyl)-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methanol is sourced from PubChem (CID 121204280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).