(3aR,7aS)-3a,4,7,7a-tetrahydro-1H-isoindole

C8H11N — CID 118674802

IUPAC(3aR,7aS)-3a,4,7,7a-tetrahydro-1H-isoindole
SMILESC1=CC[C@H]2C=NC[C@H]2C1
InChIInChI=1S/C8H11N/c1-2-4-8-6-9-5-7(8)3-1/h1-2,5,7-8H,3-4,6H2/t7-,8+/m0/s1
InChIKeyOSAOJSBXNUCKDB-JGVFFNPUSA-N
MW121.18 g/mol
LogP1.65
Rot. Bonds

About (3aR,7aS)-3a,4,7,7a-tetrahydro-1H-isoindole

(3aR,7aS)-3a,4,7,7a-tetrahydro-1H-isoindole (PubChem CID 118674802) has the molecular formula C8H11N and a molecular weight of 121.18 g/mol. Its IUPAC name is (3aR,7aS)-3a,4,7,7a-tetrahydro-1H-isoindole.

Molecular Properties

Compound Name(3aR,7aS)-3a,4,7,7a-tetrahydro-1H-isoindole
PubChem CID118674802
Molecular FormulaC8H11N
Molecular Weight121.18 g/mol
Exact Mass121.09
IUPAC Name(3aR,7aS)-3a,4,7,7a-tetrahydro-1H-isoindole
SMILESC1=CC[C@H]2C=NC[C@H]2C1
InChIInChI=1S/C8H11N/c1-2-4-8-6-9-5-7(8)3-1/h1-2,5,7-8H,3-4,6H2/t7-,8+/m0/s1
InChIKeyOSAOJSBXNUCKDB-JGVFFNPUSA-N
XLogP1.65
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.18
LogP ≤ 51.65
H-Bond Donors ≤ 50
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 (3aR,7aS)-3a,4,7,7a-tetrahydro-1H-isoindole?
The IUPAC name of (3aR,7aS)-3a,4,7,7a-tetrahydro-1H-isoindole (CID 118674802) is (3aR,7aS)-3a,4,7,7a-tetrahydro-1H-isoindole.
What is the SMILES notation for (3aR,7aS)-3a,4,7,7a-tetrahydro-1H-isoindole?
The canonical SMILES for (3aR,7aS)-3a,4,7,7a-tetrahydro-1H-isoindole is C1=CC[C@H]2C=NC[C@H]2C1.
What is the InChIKey of (3aR,7aS)-3a,4,7,7a-tetrahydro-1H-isoindole?
The InChIKey is OSAOJSBXNUCKDB-JGVFFNPUSA-N. The full InChI is InChI=1S/C8H11N/c1-2-4-8-6-9-5-7(8)3-1/h1-2,5,7-8H,3-4,6H2/t7-,8+/m0/s1.
What are the key properties of (3aR,7aS)-3a,4,7,7a-tetrahydro-1H-isoindole?
(3aR,7aS)-3a,4,7,7a-tetrahydro-1H-isoindole has a molecular weight of 121.18 g/mol, XLogP of 1.65, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-3a,4,7,7a-tetrahydro-1H-isoindole is sourced from PubChem (CID 118674802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).