(3aR,9bS)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-6-carbonitrile

C13H14N2 — CID 58645346

IUPAC(3aR,9bS)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-6-carbonitrile
SMILESN#Cc1cccc2c1NC[C@@H]1CCC[C@H]21
InChIInChI=1S/C13H14N2/c14-7-9-3-1-6-12-11-5-2-4-10(11)8-15-13(9)12/h1,3,6,10-11,15H,2,4-5,8H2/t10-,11-/m0/s1
InChIKeyYSSMCMSVNWGYEV-QWRGUYRKSA-N
MW198.27 g/mol
LogP2.87
Rot. Bonds

About (3aR,9bS)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-6-carbonitrile

(3aR,9bS)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-6-carbonitrile (PubChem CID 58645346) has the molecular formula C13H14N2 and a molecular weight of 198.27 g/mol. Its IUPAC name is (3aR,9bS)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-6-carbonitrile.

Molecular Properties

Compound Name(3aR,9bS)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-6-carbonitrile
PubChem CID58645346
Molecular FormulaC13H14N2
Molecular Weight198.27 g/mol
Exact Mass198.12
IUPAC Name(3aR,9bS)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-6-carbonitrile
SMILESN#Cc1cccc2c1NC[C@@H]1CCC[C@H]21
InChIInChI=1S/C13H14N2/c14-7-9-3-1-6-12-11-5-2-4-10(11)8-15-13(9)12/h1,3,6,10-11,15H,2,4-5,8H2/t10-,11-/m0/s1
InChIKeyYSSMCMSVNWGYEV-QWRGUYRKSA-N
XLogP2.87
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aR,9bS)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-6-carbonitrile?
The IUPAC name of (3aR,9bS)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-6-carbonitrile (CID 58645346) is (3aR,9bS)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-6-carbonitrile.
What is the SMILES notation for (3aR,9bS)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-6-carbonitrile?
The canonical SMILES for (3aR,9bS)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-6-carbonitrile is N#Cc1cccc2c1NC[C@@H]1CCC[C@H]21.
What is the InChIKey of (3aR,9bS)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-6-carbonitrile?
The InChIKey is YSSMCMSVNWGYEV-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H14N2/c14-7-9-3-1-6-12-11-5-2-4-10(11)8-15-13(9)12/h1,3,6,10-11,15H,2,4-5,8H2/t10-,11-/m0/s1.
What are the key properties of (3aR,9bS)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-6-carbonitrile?
(3aR,9bS)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-6-carbonitrile has a molecular weight of 198.27 g/mol, XLogP of 2.87, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9bS)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-6-carbonitrile is sourced from PubChem (CID 58645346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).