(3aS,7aR)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole

C9H15N — CID 25219519

IUPAC(3aS,7aR)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole
SMILESCC1=CC[C@H]2CNC[C@H]2C1
InChIInChI=1S/C9H15N/c1-7-2-3-8-5-10-6-9(8)4-7/h2,8-10H,3-6H2,1H3/t8-,9+/m0/s1
InChIKeyOVBKKDSRBCCWSP-DTWKUNHWSA-N
MW137.23 g/mol
LogP1.56
Rot. Bonds

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

(3aS,7aR)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole (PubChem CID 25219519) has the molecular formula C9H15N and a molecular weight of 137.23 g/mol. Its IUPAC name is (3aS,7aR)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole.

Molecular Properties

Compound Name(3aS,7aR)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole
PubChem CID25219519
Molecular FormulaC9H15N
Molecular Weight137.23 g/mol
Exact Mass137.12
IUPAC Name(3aS,7aR)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole
SMILESCC1=CC[C@H]2CNC[C@H]2C1
InChIInChI=1S/C9H15N/c1-7-2-3-8-5-10-6-9(8)4-7/h2,8-10H,3-6H2,1H3/t8-,9+/m0/s1
InChIKeyOVBKKDSRBCCWSP-DTWKUNHWSA-N
XLogP1.56
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.23
LogP ≤ 51.56
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,7aR)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole?
The IUPAC name of (3aS,7aR)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole (CID 25219519) is (3aS,7aR)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole.
What is the SMILES notation for (3aS,7aR)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole?
The canonical SMILES for (3aS,7aR)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole is CC1=CC[C@H]2CNC[C@H]2C1.
What is the InChIKey of (3aS,7aR)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole?
The InChIKey is OVBKKDSRBCCWSP-DTWKUNHWSA-N. The full InChI is InChI=1S/C9H15N/c1-7-2-3-8-5-10-6-9(8)4-7/h2,8-10H,3-6H2,1H3/t8-,9+/m0/s1.
What are the key properties of (3aS,7aR)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole?
(3aS,7aR)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole has a molecular weight of 137.23 g/mol, XLogP of 1.56, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole is sourced from PubChem (CID 25219519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).