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

C9H12N2 — CID 55300734

IUPAC(1R,3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-1-carbonitrile
SMILESN#C[C@@H]1NC[C@@H]2CC=CC[C@@H]21
InChIInChI=1S/C9H12N2/c10-5-9-8-4-2-1-3-7(8)6-11-9/h1-2,7-9,11H,3-4,6H2/t7-,8-,9-/m0/s1
InChIKeyGXMNVAOLMMLIIM-CIUDSAMLSA-N
MW148.21 g/mol
LogP1.06
Rot. Bonds

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

(1R,3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-1-carbonitrile (PubChem CID 55300734) has the molecular formula C9H12N2 and a molecular weight of 148.21 g/mol. Its IUPAC name is (1R,3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-1-carbonitrile.

Molecular Properties

Compound Name(1R,3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-1-carbonitrile
PubChem CID55300734
Molecular FormulaC9H12N2
Molecular Weight148.21 g/mol
Exact Mass148.10
IUPAC Name(1R,3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-1-carbonitrile
SMILESN#C[C@@H]1NC[C@@H]2CC=CC[C@@H]21
InChIInChI=1S/C9H12N2/c10-5-9-8-4-2-1-3-7(8)6-11-9/h1-2,7-9,11H,3-4,6H2/t7-,8-,9-/m0/s1
InChIKeyGXMNVAOLMMLIIM-CIUDSAMLSA-N
XLogP1.06
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.21
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (1R,3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-1-carbonitrile?
The IUPAC name of (1R,3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-1-carbonitrile (CID 55300734) is (1R,3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-1-carbonitrile.
What is the SMILES notation for (1R,3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-1-carbonitrile?
The canonical SMILES for (1R,3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-1-carbonitrile is N#C[C@@H]1NC[C@@H]2CC=CC[C@@H]21.
What is the InChIKey of (1R,3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-1-carbonitrile?
The InChIKey is GXMNVAOLMMLIIM-CIUDSAMLSA-N. The full InChI is InChI=1S/C9H12N2/c10-5-9-8-4-2-1-3-7(8)6-11-9/h1-2,7-9,11H,3-4,6H2/t7-,8-,9-/m0/s1.
What are the key properties of (1R,3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-1-carbonitrile?
(1R,3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-1-carbonitrile has a molecular weight of 148.21 g/mol, XLogP of 1.06, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-1-carbonitrile is sourced from PubChem (CID 55300734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).