3,3a,4,4a,8a,8b-hexahydrocyclopenta[b]indole-7-carbonitrile

C12H12N2 — CID 68664292

IUPAC3,3a,4,4a,8a,8b-hexahydrocyclopenta[b]indole-7-carbonitrile
SMILESN#CC1=CC2C(C=C1)NC1CC=CC12
InChIInChI=1S/C12H12N2/c13-7-8-4-5-12-10(6-8)9-2-1-3-11(9)14-12/h1-2,4-6,9-12,14H,3H2
InChIKeyTVVBALWLFMJRAC-UHFFFAOYSA-N
MW184.24 g/mol
LogP1.54
Rot. Bonds

About 3,3a,4,4a,8a,8b-hexahydrocyclopenta[b]indole-7-carbonitrile

3,3a,4,4a,8a,8b-hexahydrocyclopenta[b]indole-7-carbonitrile (PubChem CID 68664292) has the molecular formula C12H12N2 and a molecular weight of 184.24 g/mol. Its IUPAC name is 3,3a,4,4a,8a,8b-hexahydrocyclopenta[b]indole-7-carbonitrile.

Molecular Properties

Compound Name3,3a,4,4a,8a,8b-hexahydrocyclopenta[b]indole-7-carbonitrile
PubChem CID68664292
Molecular FormulaC12H12N2
Molecular Weight184.24 g/mol
Exact Mass184.10
IUPAC Name3,3a,4,4a,8a,8b-hexahydrocyclopenta[b]indole-7-carbonitrile
SMILESN#CC1=CC2C(C=C1)NC1CC=CC12
InChIInChI=1S/C12H12N2/c13-7-8-4-5-12-10(6-8)9-2-1-3-11(9)14-12/h1-2,4-6,9-12,14H,3H2
InChIKeyTVVBALWLFMJRAC-UHFFFAOYSA-N
XLogP1.54
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 51.54
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 3,3a,4,4a,8a,8b-hexahydrocyclopenta[b]indole-7-carbonitrile?
The IUPAC name of 3,3a,4,4a,8a,8b-hexahydrocyclopenta[b]indole-7-carbonitrile (CID 68664292) is 3,3a,4,4a,8a,8b-hexahydrocyclopenta[b]indole-7-carbonitrile.
What is the SMILES notation for 3,3a,4,4a,8a,8b-hexahydrocyclopenta[b]indole-7-carbonitrile?
The canonical SMILES for 3,3a,4,4a,8a,8b-hexahydrocyclopenta[b]indole-7-carbonitrile is N#CC1=CC2C(C=C1)NC1CC=CC12.
What is the InChIKey of 3,3a,4,4a,8a,8b-hexahydrocyclopenta[b]indole-7-carbonitrile?
The InChIKey is TVVBALWLFMJRAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2/c13-7-8-4-5-12-10(6-8)9-2-1-3-11(9)14-12/h1-2,4-6,9-12,14H,3H2.
What are the key properties of 3,3a,4,4a,8a,8b-hexahydrocyclopenta[b]indole-7-carbonitrile?
3,3a,4,4a,8a,8b-hexahydrocyclopenta[b]indole-7-carbonitrile has a molecular weight of 184.24 g/mol, XLogP of 1.54, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3a,4,4a,8a,8b-hexahydrocyclopenta[b]indole-7-carbonitrile is sourced from PubChem (CID 68664292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).