(3bR,6aS)-2,3,3b,4,5,6,6a,7-octahydro-1H-cyclopenta[a]pentalene-4-carbonitrile

C12H15N — CID 11052131

IUPAC(3bR,6aS)-2,3,3b,4,5,6,6a,7-octahydro-1H-cyclopenta[a]pentalene-4-carbonitrile
SMILESN#CC1CC[C@H]2CC3=C(CCC3)[C@@H]12
InChIInChI=1S/C12H15N/c13-7-10-5-4-9-6-8-2-1-3-11(8)12(9)10/h9-10,12H,1-6H2/t9-,10?,12+/m0/s1
InChIKeyCLZXLYPLEAHFRR-VXFCFVAISA-N
MW173.26 g/mol
LogP3.04
Rot. Bonds

About (3bR,6aS)-2,3,3b,4,5,6,6a,7-octahydro-1H-cyclopenta[a]pentalene-4-carbonitrile

(3bR,6aS)-2,3,3b,4,5,6,6a,7-octahydro-1H-cyclopenta[a]pentalene-4-carbonitrile (PubChem CID 11052131) has the molecular formula C12H15N and a molecular weight of 173.26 g/mol. Its IUPAC name is (3bR,6aS)-2,3,3b,4,5,6,6a,7-octahydro-1H-cyclopenta[a]pentalene-4-carbonitrile.

Molecular Properties

Compound Name(3bR,6aS)-2,3,3b,4,5,6,6a,7-octahydro-1H-cyclopenta[a]pentalene-4-carbonitrile
PubChem CID11052131
Molecular FormulaC12H15N
Molecular Weight173.26 g/mol
Exact Mass173.12
IUPAC Name(3bR,6aS)-2,3,3b,4,5,6,6a,7-octahydro-1H-cyclopenta[a]pentalene-4-carbonitrile
SMILESN#CC1CC[C@H]2CC3=C(CCC3)[C@@H]12
InChIInChI=1S/C12H15N/c13-7-10-5-4-9-6-8-2-1-3-11(8)12(9)10/h9-10,12H,1-6H2/t9-,10?,12+/m0/s1
InChIKeyCLZXLYPLEAHFRR-VXFCFVAISA-N
XLogP3.04
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.26
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1S,3aS,8S,8aS)-8-isocyanato-1-methyl-1,2,3,3a,4,5,6,7,8,8a-decahydro-s-indacene
CID 165370224
trans-(1R,2R)-cyclohexane-1,2-dicarbonitrile
CID 12656927
cyclopentane-1,2-dicarbonitrile
CID 19807606
(1S,9R,13R)-tricyclo[7.3.1.02,7]tridec-2(7)-en-13-amine
CID 12966046
tricyclo[6.2.1.02,6]undec-2(6)-ene
CID 12898252
cyclohexane-1,2,3,4-tetracarbonitrile
CID 87163155
(1R,4S,5R,8S)-5-hydroxybicyclo[6.1.0]nonane-4-carbonitrile
CID 125455079
(1R,4S,5S,8S)-5-hydroxybicyclo[6.1.0]nonane-4-carbonitrile
CID 125455078
trans-(1R,2S)-2-aminocyclopentane-1-carbonitrile
CID 50989537
4-bromo-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonitrile
CID 175334902
hexacyclo[12.2.1.02,13.03,6.05,10.07,12]heptadec-3(6)-ene-15-carbonitrile
CID 88831010
(1R,2R,4R)-bicyclo[2.2.1]heptane-2-carbonitrile
CID 6994024

Frequently Asked Questions

What is the IUPAC name of (3bR,6aS)-2,3,3b,4,5,6,6a,7-octahydro-1H-cyclopenta[a]pentalene-4-carbonitrile?
The IUPAC name of (3bR,6aS)-2,3,3b,4,5,6,6a,7-octahydro-1H-cyclopenta[a]pentalene-4-carbonitrile (CID 11052131) is (3bR,6aS)-2,3,3b,4,5,6,6a,7-octahydro-1H-cyclopenta[a]pentalene-4-carbonitrile.
What is the SMILES notation for (3bR,6aS)-2,3,3b,4,5,6,6a,7-octahydro-1H-cyclopenta[a]pentalene-4-carbonitrile?
The canonical SMILES for (3bR,6aS)-2,3,3b,4,5,6,6a,7-octahydro-1H-cyclopenta[a]pentalene-4-carbonitrile is N#CC1CC[C@H]2CC3=C(CCC3)[C@@H]12.
What is the InChIKey of (3bR,6aS)-2,3,3b,4,5,6,6a,7-octahydro-1H-cyclopenta[a]pentalene-4-carbonitrile?
The InChIKey is CLZXLYPLEAHFRR-VXFCFVAISA-N. The full InChI is InChI=1S/C12H15N/c13-7-10-5-4-9-6-8-2-1-3-11(8)12(9)10/h9-10,12H,1-6H2/t9-,10?,12+/m0/s1.
What are the key properties of (3bR,6aS)-2,3,3b,4,5,6,6a,7-octahydro-1H-cyclopenta[a]pentalene-4-carbonitrile?
(3bR,6aS)-2,3,3b,4,5,6,6a,7-octahydro-1H-cyclopenta[a]pentalene-4-carbonitrile has a molecular weight of 173.26 g/mol, XLogP of 3.04, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3bR,6aS)-2,3,3b,4,5,6,6a,7-octahydro-1H-cyclopenta[a]pentalene-4-carbonitrile is sourced from PubChem (CID 11052131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).