(3aS,7aR)-3,3a,4,5-tetrahydroindole-7a-carbonitrile

C9H10N2 — CID 132548638

IUPAC(3aS,7aR)-3,3a,4,5-tetrahydroindole-7a-carbonitrile
SMILESN#C[C@]12C=CCC[C@H]1CC=N2
InChIInChI=1S/C9H10N2/c10-7-9-5-2-1-3-8(9)4-6-11-9/h2,5-6,8H,1,3-4H2/t8-,9+/m0/s1
InChIKeyKOZKSMQIWXGOKD-DTWKUNHWSA-N
MW146.19 g/mol
LogP1.69
Rot. Bonds

About (3aS,7aR)-3,3a,4,5-tetrahydroindole-7a-carbonitrile

(3aS,7aR)-3,3a,4,5-tetrahydroindole-7a-carbonitrile (PubChem CID 132548638) has the molecular formula C9H10N2 and a molecular weight of 146.19 g/mol. Its IUPAC name is (3aS,7aR)-3,3a,4,5-tetrahydroindole-7a-carbonitrile.

Molecular Properties

Compound Name(3aS,7aR)-3,3a,4,5-tetrahydroindole-7a-carbonitrile
PubChem CID132548638
Molecular FormulaC9H10N2
Molecular Weight146.19 g/mol
Exact Mass146.08
IUPAC Name(3aS,7aR)-3,3a,4,5-tetrahydroindole-7a-carbonitrile
SMILESN#C[C@]12C=CCC[C@H]1CC=N2
InChIInChI=1S/C9H10N2/c10-7-9-5-2-1-3-8(9)4-6-11-9/h2,5-6,8H,1,3-4H2/t8-,9+/m0/s1
InChIKeyKOZKSMQIWXGOKD-DTWKUNHWSA-N
XLogP1.69
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.19
LogP ≤ 51.69
H-Bond Donors ≤ 50
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 (3aS,7aR)-3,3a,4,5-tetrahydroindole-7a-carbonitrile?
The IUPAC name of (3aS,7aR)-3,3a,4,5-tetrahydroindole-7a-carbonitrile (CID 132548638) is (3aS,7aR)-3,3a,4,5-tetrahydroindole-7a-carbonitrile.
What is the SMILES notation for (3aS,7aR)-3,3a,4,5-tetrahydroindole-7a-carbonitrile?
The canonical SMILES for (3aS,7aR)-3,3a,4,5-tetrahydroindole-7a-carbonitrile is N#C[C@]12C=CCC[C@H]1CC=N2.
What is the InChIKey of (3aS,7aR)-3,3a,4,5-tetrahydroindole-7a-carbonitrile?
The InChIKey is KOZKSMQIWXGOKD-DTWKUNHWSA-N. The full InChI is InChI=1S/C9H10N2/c10-7-9-5-2-1-3-8(9)4-6-11-9/h2,5-6,8H,1,3-4H2/t8-,9+/m0/s1.
What are the key properties of (3aS,7aR)-3,3a,4,5-tetrahydroindole-7a-carbonitrile?
(3aS,7aR)-3,3a,4,5-tetrahydroindole-7a-carbonitrile has a molecular weight of 146.19 g/mol, XLogP of 1.69, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-3,3a,4,5-tetrahydroindole-7a-carbonitrile is sourced from PubChem (CID 132548638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).