(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole

C8H15N — CID 10964494

IUPAC(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole
SMILESC1CC[C@H]2CNC[C@H]2C1
InChIInChI=1S/C8H15N/c1-2-4-8-6-9-5-7(8)3-1/h7-9H,1-6H2/t7-,8+
InChIKeyODSNARDHJFFSRH-OCAPTIKFSA-N
MW125.22 g/mol
LogP1.40
Rot. Bonds

About (3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole

(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole (PubChem CID 10964494) has the molecular formula C8H15N and a molecular weight of 125.22 g/mol. Its IUPAC name is (3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole.

Molecular Properties

Compound Name(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole
PubChem CID10964494
Molecular FormulaC8H15N
Molecular Weight125.22 g/mol
Exact Mass125.12
IUPAC Name(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole
SMILESC1CC[C@H]2CNC[C@H]2C1
InChIInChI=1S/C8H15N/c1-2-4-8-6-9-5-7(8)3-1/h7-9H,1-6H2/t7-,8+
InChIKeyODSNARDHJFFSRH-OCAPTIKFSA-N
XLogP1.40
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.22
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole?
The IUPAC name of (3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole (CID 10964494) is (3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole.
What is the SMILES notation for (3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole?
The canonical SMILES for (3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole is C1CC[C@H]2CNC[C@H]2C1.
What is the InChIKey of (3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole?
The InChIKey is ODSNARDHJFFSRH-OCAPTIKFSA-N. The full InChI is InChI=1S/C8H15N/c1-2-4-8-6-9-5-7(8)3-1/h7-9H,1-6H2/t7-,8+.
What are the key properties of (3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole?
(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole has a molecular weight of 125.22 g/mol, XLogP of 1.40, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole is sourced from PubChem (CID 10964494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).