(3aS,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindole

C8H13N — CID 28665047

IUPAC(3aS,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindole
SMILESC1=CC[C@@H]2CNC[C@H]2C1
InChIInChI=1S/C8H13N/c1-2-4-8-6-9-5-7(8)3-1/h1-2,7-9H,3-6H2/t7-,8-/m1/s1
InChIKeyHWZHYUCYEYJQTE-HTQZYQBOSA-N
MW123.20 g/mol
LogP1.17
Rot. Bonds

About (3aS,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindole

(3aS,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindole (PubChem CID 28665047) has the molecular formula C8H13N and a molecular weight of 123.20 g/mol. Its IUPAC name is (3aS,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindole.

Molecular Properties

Compound Name(3aS,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindole
PubChem CID28665047
Molecular FormulaC8H13N
Molecular Weight123.20 g/mol
Exact Mass123.10
IUPAC Name(3aS,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindole
SMILESC1=CC[C@@H]2CNC[C@H]2C1
InChIInChI=1S/C8H13N/c1-2-4-8-6-9-5-7(8)3-1/h1-2,7-9H,3-6H2/t7-,8-/m1/s1
InChIKeyHWZHYUCYEYJQTE-HTQZYQBOSA-N
XLogP1.17
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.20
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindole?
The IUPAC name of (3aS,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindole (CID 28665047) is (3aS,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindole.
What is the SMILES notation for (3aS,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindole?
The canonical SMILES for (3aS,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindole is C1=CC[C@@H]2CNC[C@H]2C1.
What is the InChIKey of (3aS,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindole?
The InChIKey is HWZHYUCYEYJQTE-HTQZYQBOSA-N. The full InChI is InChI=1S/C8H13N/c1-2-4-8-6-9-5-7(8)3-1/h1-2,7-9H,3-6H2/t7-,8-/m1/s1.
What are the key properties of (3aS,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindole?
(3aS,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindole has a molecular weight of 123.20 g/mol, XLogP of 1.17, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindole is sourced from PubChem (CID 28665047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).